REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j7t_1_A DATA FIRST_RESID 25 DATA SEQUENCE HVRRDLDPNE VWEIVGELGD GAFGKVYKAK NKETGALAAA KVIEXXXXEE DATA SEQUENCE LEDYIVEIEI LATCDHPYIV KLLGAYYHDG KLWIMIEFCP GGAVDAIMLE DATA SEQUENCE LDRGLTEPQI QVVCRQMLEA LNFLHSKRII HRDLKAGNVL MTLEGDIRLA DATA SEQUENCE DFGVSAKNLK TLQKXXXXIG TPYWMAPEVV MCETMKDTPY DYKADIWSLG DATA SEQUENCE ITLIEMAQIE PPHHELNPMR VLLKIAKSDP PTLLTPSKWS VEFRDFLKIA DATA SEQUENCE LDKNPETRPS AAQLLEHPFV SSITSNKALR ELVAEAKAEV MEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.299 175.328 -0.048 0.000 0.993 25 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 25 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 26 V N 1.865 121.826 119.914 0.077 0.000 2.372 26 V HA 0.439 4.561 4.120 0.003 0.000 0.261 26 V C 0.440 176.552 176.094 0.031 0.000 1.055 26 V CA -0.298 62.035 62.300 0.056 0.000 0.930 26 V CB 0.040 31.922 31.823 0.098 0.000 1.031 26 V HN 0.148 nan 8.190 nan 0.000 0.479 27 R N 5.183 125.657 120.500 -0.043 0.000 2.370 27 R HA 0.357 4.698 4.340 0.003 0.000 0.309 27 R C 0.995 177.378 176.300 0.138 0.000 1.059 27 R CA -0.369 55.731 56.100 0.001 0.000 0.981 27 R CB 0.806 31.047 30.300 -0.098 0.000 0.972 27 R HN 0.919 nan 8.270 nan 0.000 0.437 28 R N 0.994 121.565 120.500 0.119 0.000 2.175 28 R HA 0.050 4.391 4.340 0.003 0.000 0.202 28 R C 0.794 177.160 176.300 0.109 0.000 1.018 28 R CA 0.672 56.857 56.100 0.141 0.000 1.029 28 R CB 0.253 30.623 30.300 0.116 0.000 0.959 28 R HN 0.576 nan 8.270 nan 0.000 0.480 29 D N 0.386 120.837 120.400 0.085 0.000 2.234 29 D HA -0.020 4.622 4.640 0.003 0.000 0.205 29 D C 0.464 176.799 176.300 0.058 0.000 0.962 29 D CA 0.479 54.514 54.000 0.059 0.000 0.855 29 D CB 0.174 40.999 40.800 0.041 0.000 0.951 29 D HN -0.119 nan 8.370 nan 0.000 0.500 30 L N 1.051 122.334 121.223 0.100 0.000 2.307 30 L HA 0.308 4.649 4.340 0.003 0.000 0.282 30 L C 0.140 177.018 176.870 0.012 0.000 1.051 30 L CA -0.923 53.968 54.840 0.085 0.000 0.804 30 L CB 1.313 43.483 42.059 0.185 0.000 1.197 30 L HN -0.097 nan 8.230 nan 0.000 0.431 31 D N 2.257 122.594 120.400 -0.105 0.000 2.295 31 D HA 0.364 5.006 4.640 0.003 0.000 0.248 31 D C -1.485 174.534 176.300 -0.469 0.000 1.154 31 D CA -1.778 52.078 54.000 -0.241 0.000 0.857 31 D CB 1.877 42.572 40.800 -0.175 0.000 1.117 31 D HN 0.220 nan 8.370 nan 0.000 0.468 32 P HA -0.023 nan 4.420 nan 0.000 0.220 32 P C 0.790 177.541 177.300 -0.914 0.000 1.152 32 P CA 0.692 62.987 63.100 -1.342 0.000 0.812 32 P CB 0.173 30.563 31.700 -2.183 0.000 0.792 33 N N -0.753 117.478 118.700 -0.782 0.000 2.571 33 N HA -0.086 4.656 4.740 0.003 0.000 0.189 33 N C 1.535 176.913 175.510 -0.220 0.000 1.154 33 N CA 0.491 53.300 53.050 -0.401 0.000 0.907 33 N CB 0.104 38.478 38.487 -0.187 0.000 0.977 33 N HN 0.159 nan 8.380 nan 0.000 0.449 34 E N -0.244 119.808 120.200 -0.247 0.000 2.400 34 E HA 0.121 4.473 4.350 0.003 0.000 0.195 34 E C 1.602 178.089 176.600 -0.187 0.000 1.012 34 E CA 0.814 57.110 56.400 -0.174 0.000 0.875 34 E CB -0.601 29.009 29.700 -0.150 0.000 0.859 34 E HN 0.368 nan 8.360 nan 0.000 0.498 35 V N -1.690 118.079 119.914 -0.241 0.000 3.048 35 V HA 0.411 4.532 4.120 0.003 0.000 0.241 35 V C 0.804 176.614 176.094 -0.473 0.000 1.129 35 V CA 0.356 62.453 62.300 -0.339 0.000 1.128 35 V CB 0.061 31.691 31.823 -0.321 0.000 0.849 35 V HN 0.407 nan 8.190 nan 0.000 0.475 36 W N -0.448 120.755 121.300 -0.161 0.000 2.706 36 W HA 0.708 5.370 4.660 0.003 0.000 0.346 36 W C -0.233 176.275 176.519 -0.019 0.000 1.071 36 W CA -0.521 56.793 57.345 -0.051 0.000 1.206 36 W CB 1.476 30.950 29.460 0.023 0.000 1.413 36 W HN 0.146 nan 8.180 nan 0.000 0.542 37 E N 2.164 122.530 120.200 0.277 0.000 2.234 37 E HA 0.419 4.771 4.350 0.003 0.000 0.266 37 E C -1.099 175.609 176.600 0.179 0.000 0.877 37 E CA -0.649 55.857 56.400 0.177 0.000 0.758 37 E CB 1.199 30.948 29.700 0.082 0.000 1.170 37 E HN 0.444 nan 8.360 nan 0.000 0.415 38 I N 5.303 125.941 120.570 0.112 0.000 2.347 38 I HA 0.129 4.301 4.170 0.003 0.000 0.294 38 I C 0.986 177.107 176.117 0.007 0.000 1.090 38 I CA 0.138 61.445 61.300 0.013 0.000 1.314 38 I CB 0.849 38.731 38.000 -0.197 0.000 1.423 38 I HN 0.625 nan 8.210 nan 0.000 0.503 39 V N 5.515 125.448 119.914 0.031 0.000 3.578 39 V HA 0.588 4.710 4.120 0.003 0.000 0.290 39 V C 0.799 176.905 176.094 0.020 0.000 1.376 39 V CA 0.835 63.147 62.300 0.020 0.000 1.083 39 V CB 0.162 31.994 31.823 0.015 0.000 0.911 39 V HN 0.814 nan 8.190 nan 0.000 0.433 40 G N -1.451 107.375 108.800 0.044 0.000 2.451 40 G HA2 0.681 4.643 3.960 0.003 0.000 0.292 40 G HA3 0.681 4.643 3.960 0.003 0.000 0.292 40 G C -1.184 173.793 174.900 0.129 0.000 1.427 40 G CA 0.467 45.604 45.100 0.061 0.000 0.792 40 G HN 0.886 nan 8.290 nan 0.000 0.498 41 E N -0.517 119.744 120.200 0.102 0.000 2.171 41 E HA 0.729 5.080 4.350 0.003 0.000 0.271 41 E C 0.524 177.149 176.600 0.041 0.000 0.916 41 E CA -0.689 55.760 56.400 0.081 0.000 0.774 41 E CB 1.767 31.499 29.700 0.055 0.000 1.128 41 E HN 0.568 nan 8.360 nan 0.000 0.403 42 L N 1.076 122.313 121.223 0.024 0.000 2.316 42 L HA 0.468 4.810 4.340 0.003 0.000 0.207 42 L C 1.269 178.155 176.870 0.027 0.000 1.070 42 L CA 0.945 55.819 54.840 0.056 0.000 0.820 42 L CB 0.746 42.867 42.059 0.103 0.000 0.992 42 L HN 0.767 nan 8.230 nan 0.000 0.466 43 G N -1.927 106.859 108.800 -0.023 0.000 2.600 43 G HA2 0.432 4.394 3.960 0.003 0.000 0.293 43 G HA3 0.432 4.394 3.960 0.003 0.000 0.293 43 G C -2.330 172.529 174.900 -0.068 0.000 1.408 43 G CA -0.205 44.881 45.100 -0.024 0.000 0.782 43 G HN -0.172 nan 8.290 nan 0.000 0.482 44 D N -2.176 118.201 120.400 -0.039 0.000 2.599 44 D HA 0.732 5.374 4.640 0.003 0.000 0.252 44 D C 0.281 176.570 176.300 -0.018 0.000 1.232 44 D CA 0.901 54.872 54.000 -0.049 0.000 0.819 44 D CB 1.941 42.711 40.800 -0.049 0.000 1.401 44 D HN 1.354 nan 8.370 nan 0.000 0.429 45 G N -0.483 108.303 108.800 -0.023 0.000 2.404 45 G HA2 0.442 4.403 3.960 0.003 0.000 0.253 45 G HA3 0.442 4.403 3.960 0.003 0.000 0.253 45 G C 0.034 174.883 174.900 -0.085 0.000 1.253 45 G CA 0.394 45.475 45.100 -0.033 0.000 0.917 45 G HN 0.619 nan 8.290 nan 0.000 0.480 46 A N -0.892 121.814 122.820 -0.191 0.000 2.066 46 A HA 0.395 4.717 4.320 0.003 0.000 0.218 46 A C 1.332 178.622 177.584 -0.491 0.000 1.157 46 A CA 1.606 53.406 52.037 -0.395 0.000 0.670 46 A CB -0.430 18.211 19.000 -0.598 0.000 0.804 46 A HN 0.649 nan 8.150 nan 0.000 0.453 47 F N -0.074 119.889 119.950 0.022 0.000 2.730 47 F HA 0.471 5.000 4.527 0.002 0.000 0.295 47 F C 1.399 177.228 175.800 0.048 0.000 1.143 47 F CA 0.114 58.146 58.000 0.054 0.000 1.367 47 F CB -0.296 38.744 39.000 0.067 0.000 0.970 47 F HN 0.399 nan 8.300 nan 0.000 0.514 48 G N 0.184 109.040 108.800 0.093 0.000 2.725 48 G HA2 0.143 4.105 3.960 0.003 0.000 0.220 48 G HA3 0.143 4.105 3.960 0.003 0.000 0.220 48 G C -0.223 174.645 174.900 -0.054 0.000 1.357 48 G CA -0.606 44.506 45.100 0.020 0.000 0.866 48 G HN 0.467 nan 8.290 nan 0.000 0.548 49 K N -0.953 119.340 120.400 -0.177 0.000 2.218 49 K HA 0.747 5.069 4.320 0.003 0.000 0.276 49 K C 0.231 176.529 176.600 -0.504 0.000 1.022 49 K CA 0.175 56.237 56.287 -0.376 0.000 0.946 49 K CB 1.525 33.676 32.500 -0.582 0.000 1.000 49 K HN 1.786 nan 8.250 nan 0.000 0.468 50 V N 3.424 123.097 119.914 -0.401 0.000 2.370 50 V HA 0.415 4.537 4.120 0.003 0.000 0.283 50 V C -0.842 175.042 176.094 -0.350 0.000 1.023 50 V CA -0.860 61.259 62.300 -0.301 0.000 0.857 50 V CB 0.165 31.939 31.823 -0.082 0.000 0.985 50 V HN 0.795 nan 8.190 nan 0.000 0.443 51 Y N 2.497 122.777 120.300 -0.033 0.000 2.403 51 Y HA 0.512 5.064 4.550 0.003 0.000 0.323 51 Y C 0.439 176.322 175.900 -0.028 0.000 1.226 51 Y CA -0.748 57.328 58.100 -0.040 0.000 1.235 51 Y CB 1.251 39.664 38.460 -0.078 0.000 1.248 51 Y HN 0.445 nan 8.280 nan 0.000 0.489 52 K N 1.474 121.949 120.400 0.126 0.000 2.211 52 K HA 0.760 5.082 4.320 0.003 0.000 0.275 52 K C -1.221 175.396 176.600 0.029 0.000 1.024 52 K CA -0.413 55.871 56.287 -0.006 0.000 0.887 52 K CB 0.660 33.084 32.500 -0.128 0.000 1.084 52 K HN 0.804 nan 8.250 nan 0.000 0.463 53 A N 2.287 125.130 122.820 0.038 0.000 2.374 53 A HA 0.526 4.848 4.320 0.003 0.000 0.317 53 A C -1.330 176.401 177.584 0.245 0.000 1.094 53 A CA -0.801 51.329 52.037 0.156 0.000 0.765 53 A CB 1.785 20.886 19.000 0.167 0.000 1.268 53 A HN 0.465 nan 8.150 nan 0.000 0.438 54 K N 1.706 122.279 120.400 0.289 0.000 2.345 54 K HA 0.329 4.651 4.320 0.003 0.000 0.255 54 K C -0.719 175.984 176.600 0.172 0.000 0.934 54 K CA -0.774 55.642 56.287 0.215 0.000 0.801 54 K CB 1.484 34.031 32.500 0.078 0.000 1.137 54 K HN 0.890 nan 8.250 nan 0.000 0.424 55 N N 2.761 121.433 118.700 -0.047 0.000 2.431 55 N HA 0.078 4.819 4.740 0.003 0.000 0.265 55 N C 1.000 176.358 175.510 -0.253 0.000 1.184 55 N CA 0.693 53.456 53.050 -0.479 0.000 0.943 55 N CB 1.577 39.646 38.487 -0.697 0.000 1.080 55 N HN 0.803 nan 8.380 nan 0.000 0.477 56 K N 2.788 123.046 120.400 -0.238 0.000 2.439 56 K HA -0.075 4.247 4.320 0.003 0.000 0.197 56 K C 1.709 178.223 176.600 -0.145 0.000 1.041 56 K CA 1.754 57.954 56.287 -0.144 0.000 0.970 56 K CB -0.839 31.591 32.500 -0.117 0.000 0.773 56 K HN 0.792 nan 8.250 nan 0.000 0.479 57 E N -0.014 120.068 120.200 -0.196 0.000 2.079 57 E HA -0.053 4.299 4.350 0.003 0.000 0.191 57 E C 2.164 178.689 176.600 -0.124 0.000 0.961 57 E CA 1.661 57.969 56.400 -0.152 0.000 0.823 57 E CB -0.575 29.022 29.700 -0.172 0.000 0.789 57 E HN 0.754 nan 8.360 nan 0.000 0.459 58 T N -4.904 109.559 114.554 -0.151 0.000 2.990 58 T HA 0.415 4.766 4.350 0.003 0.000 0.249 58 T C 1.940 176.597 174.700 -0.071 0.000 1.039 58 T CA 1.353 63.392 62.100 -0.102 0.000 1.036 58 T CB 0.635 69.440 68.868 -0.105 0.000 0.994 58 T HN 1.507 nan 8.240 nan 0.000 0.489 59 G N 1.559 110.308 108.800 -0.085 0.000 2.176 59 G HA2 -0.048 3.914 3.960 0.003 0.000 0.253 59 G HA3 -0.048 3.914 3.960 0.003 0.000 0.253 59 G C 0.360 175.264 174.900 0.007 0.000 0.979 59 G CA 0.023 45.102 45.100 -0.035 0.000 0.641 59 G HN 1.239 nan 8.290 nan 0.000 0.530 60 A N 0.034 122.857 122.820 0.004 0.000 2.445 60 A HA 0.649 4.971 4.320 0.003 0.000 0.242 60 A C 0.613 178.318 177.584 0.201 0.000 1.075 60 A CA 0.293 52.391 52.037 0.102 0.000 0.777 60 A CB 0.317 19.387 19.000 0.116 0.000 1.013 60 A HN 0.879 nan 8.150 nan 0.000 0.493 61 L N 1.139 122.502 121.223 0.233 0.000 2.334 61 L HA 0.693 5.035 4.340 0.003 0.000 0.275 61 L C 0.475 177.533 176.870 0.313 0.000 1.036 61 L CA -0.396 54.570 54.840 0.210 0.000 0.807 61 L CB 1.728 43.781 42.059 -0.010 0.000 1.231 61 L HN 0.827 nan 8.230 nan 0.000 0.438 62 A N 1.715 124.672 122.820 0.230 0.000 2.454 62 A HA 0.867 5.189 4.320 0.003 0.000 0.302 62 A C -0.702 176.942 177.584 0.099 0.000 1.079 62 A CA -0.578 51.544 52.037 0.141 0.000 0.731 62 A CB 1.672 20.573 19.000 -0.166 0.000 1.299 62 A HN 0.729 nan 8.150 nan 0.000 0.413 63 A N 0.332 123.251 122.820 0.165 0.000 2.363 63 A HA 0.707 5.029 4.320 0.003 0.000 0.270 63 A C 0.274 177.880 177.584 0.036 0.000 1.121 63 A CA 0.336 52.456 52.037 0.137 0.000 0.800 63 A CB 0.162 19.268 19.000 0.178 0.000 1.052 63 A HN 2.330 nan 8.150 nan 0.000 0.493 64 A N 2.806 125.652 122.820 0.044 0.000 2.393 64 A HA 0.699 5.020 4.320 0.003 0.000 0.306 64 A C -0.459 177.156 177.584 0.052 0.000 1.050 64 A CA -0.685 51.366 52.037 0.022 0.000 0.724 64 A CB 1.169 20.183 19.000 0.022 0.000 1.248 64 A HN 0.736 nan 8.150 nan 0.000 0.424 65 K N 1.430 121.824 120.400 -0.009 0.000 2.323 65 K HA 0.569 4.890 4.320 0.003 0.000 0.259 65 K C -1.355 175.152 176.600 -0.156 0.000 0.947 65 K CA -0.554 55.696 56.287 -0.061 0.000 0.819 65 K CB 2.166 34.595 32.500 -0.119 0.000 1.109 65 K HN 0.422 nan 8.250 nan 0.000 0.429 66 V N 5.782 125.589 119.914 -0.178 0.000 2.313 66 V HA 0.379 4.501 4.120 0.003 0.000 0.278 66 V C -0.244 175.679 176.094 -0.285 0.000 1.017 66 V CA -0.727 61.275 62.300 -0.497 0.000 0.823 66 V CB 0.644 31.911 31.823 -0.928 0.000 1.010 66 V HN 0.615 nan 8.190 nan 0.000 0.443 67 I N 3.804 124.215 120.570 -0.265 0.000 2.362 67 I HA 0.502 4.673 4.170 0.003 0.000 0.289 67 I C 0.347 176.416 176.117 -0.081 0.000 0.994 67 I CA -0.335 60.856 61.300 -0.182 0.000 1.158 67 I CB 1.578 39.379 38.000 -0.332 0.000 1.315 67 I HN 0.584 nan 8.210 nan 0.000 0.451 74 E N 0.119 120.366 120.200 0.078 0.000 2.419 74 E HA 0.505 4.857 4.350 0.003 0.000 0.190 74 E C 1.731 178.413 176.600 0.137 0.000 1.040 74 E CA 0.638 57.086 56.400 0.080 0.000 0.900 74 E CB -0.801 28.949 29.700 0.083 0.000 1.054 74 E HN 1.132 nan 8.360 nan 0.000 0.462 75 L N -1.348 119.966 121.223 0.151 0.000 2.395 75 L HA 0.136 4.478 4.340 0.003 0.000 0.218 75 L C 2.183 179.138 176.870 0.141 0.000 1.130 75 L CA 1.994 56.960 54.840 0.209 0.000 0.826 75 L CB -0.038 42.109 42.059 0.148 0.000 0.941 75 L HN 0.366 nan 8.230 nan 0.000 0.451 76 E N -0.476 119.764 120.200 0.067 0.000 2.204 76 E HA -0.232 4.119 4.350 0.003 0.000 0.194 76 E C 0.948 177.556 176.600 0.015 0.000 0.989 76 E CA 1.231 57.650 56.400 0.032 0.000 0.824 76 E CB -0.433 29.275 29.700 0.013 0.000 0.756 76 E HN 0.523 nan 8.360 nan 0.000 0.477 77 D N 0.669 121.059 120.400 -0.015 0.000 2.097 77 D HA -0.132 4.510 4.640 0.003 0.000 0.197 77 D C 1.695 177.919 176.300 -0.127 0.000 0.984 77 D CA 1.107 55.040 54.000 -0.111 0.000 0.826 77 D CB -0.447 40.227 40.800 -0.211 0.000 0.973 77 D HN 0.348 nan 8.370 nan 0.000 0.460 78 Y N 0.464 120.774 120.300 0.017 0.000 2.293 78 Y HA -0.148 4.404 4.550 0.003 0.000 0.291 78 Y C 2.628 178.540 175.900 0.020 0.000 1.137 78 Y CA 0.307 58.420 58.100 0.022 0.000 1.202 78 Y CB -0.253 38.235 38.460 0.047 0.000 0.990 78 Y HN -0.116 nan 8.280 nan 0.000 0.537 79 I N -1.429 119.233 120.570 0.154 0.000 2.179 79 I HA -0.243 3.929 4.170 0.003 0.000 0.242 79 I C 2.216 178.362 176.117 0.049 0.000 1.088 79 I CA 0.991 62.344 61.300 0.088 0.000 1.357 79 I CB -1.236 36.794 38.000 0.050 0.000 1.051 79 I HN 0.159 nan 8.210 nan 0.000 0.409 80 V N -0.039 119.889 119.914 0.023 0.000 2.407 80 V HA -0.287 3.835 4.120 0.003 0.000 0.248 80 V C 2.479 178.565 176.094 -0.012 0.000 1.055 80 V CA 2.225 64.524 62.300 -0.002 0.000 1.049 80 V CB -0.799 31.016 31.823 -0.014 0.000 0.662 80 V HN 0.607 nan 8.190 nan 0.000 0.455 81 E N 0.137 120.337 120.200 -0.001 0.000 2.077 81 E HA -0.205 4.147 4.350 0.003 0.000 0.193 81 E C 2.328 178.924 176.600 -0.005 0.000 0.989 81 E CA 1.847 58.251 56.400 0.006 0.000 0.800 81 E CB -0.074 29.646 29.700 0.035 0.000 0.746 81 E HN 0.452 nan 8.360 nan 0.000 0.452 82 I N 1.138 121.723 120.570 0.026 0.000 2.226 82 I HA -0.209 3.963 4.170 0.003 0.000 0.245 82 I C 2.849 178.902 176.117 -0.106 0.000 1.100 82 I CA 1.895 63.189 61.300 -0.010 0.000 1.374 82 I CB -1.724 36.300 38.000 0.040 0.000 1.057 82 I HN 0.548 nan 8.210 nan 0.000 0.413 83 E N 0.417 120.565 120.200 -0.086 0.000 2.072 83 E HA -0.226 4.126 4.350 0.003 0.000 0.191 83 E C 2.018 178.518 176.600 -0.167 0.000 0.985 83 E CA 1.681 58.001 56.400 -0.134 0.000 0.801 83 E CB -0.738 28.937 29.700 -0.041 0.000 0.750 83 E HN 0.697 nan 8.360 nan 0.000 0.452 84 I N 0.093 120.579 120.570 -0.140 0.000 2.142 84 I HA -0.231 3.940 4.170 0.003 0.000 0.240 84 I C 2.799 178.745 176.117 -0.285 0.000 1.078 84 I CA 1.283 62.467 61.300 -0.193 0.000 1.343 84 I CB -0.215 37.670 38.000 -0.192 0.000 1.046 84 I HN 0.233 nan 8.210 nan 0.000 0.405 85 L N 0.479 121.533 121.223 -0.282 0.000 2.012 85 L HA -0.247 4.095 4.340 0.003 0.000 0.210 85 L C 2.821 179.567 176.870 -0.206 0.000 1.073 85 L CA 1.548 56.226 54.840 -0.269 0.000 0.748 85 L CB -0.753 41.214 42.059 -0.152 0.000 0.891 85 L HN 0.267 nan 8.230 nan 0.000 0.431 86 A N -0.906 121.762 122.820 -0.254 0.000 1.972 86 A HA -0.191 4.130 4.320 0.003 0.000 0.219 86 A C 2.313 179.777 177.584 -0.201 0.000 1.169 86 A CA 2.269 54.112 52.037 -0.322 0.000 0.635 86 A CB -0.780 17.702 19.000 -0.863 0.000 0.810 86 A HN 0.414 nan 8.150 nan 0.000 0.446 87 T N -1.356 113.099 114.554 -0.166 0.000 2.985 87 T HA -0.057 4.294 4.350 0.003 0.000 0.266 87 T C 0.830 175.576 174.700 0.077 0.000 1.076 87 T CA 1.012 63.084 62.100 -0.047 0.000 1.135 87 T CB -0.416 68.412 68.868 -0.067 0.000 0.890 87 T HN 0.427 nan 8.240 nan 0.000 0.480 88 C N 3.460 122.772 119.300 0.020 0.000 2.865 88 C HA 0.273 4.735 4.460 0.003 0.000 0.545 88 C C 0.440 175.445 174.990 0.025 0.000 1.154 88 C CA -1.537 57.568 59.018 0.145 0.000 1.375 88 C CB -1.879 25.808 27.740 -0.090 0.000 1.627 88 C HN 0.342 nan 8.230 nan 0.000 0.623 89 D N 1.915 122.336 120.400 0.035 0.000 2.411 89 D HA 0.176 4.817 4.640 0.003 0.000 0.225 89 D C -0.136 176.016 176.300 -0.246 0.000 1.156 89 D CA 0.655 54.615 54.000 -0.066 0.000 0.874 89 D CB 0.131 40.922 40.800 -0.015 0.000 1.034 89 D HN 0.632 nan 8.370 nan 0.000 0.502 90 H N 3.109 121.928 119.070 -0.418 0.000 3.079 90 H HA 0.206 4.764 4.556 0.003 0.000 0.356 90 H C -2.222 172.882 175.328 -0.372 0.000 1.221 90 H CA -1.185 54.510 56.048 -0.589 0.000 1.185 90 H CB 2.214 31.350 29.762 -1.044 0.000 1.882 90 H HN 0.074 nan 8.280 nan 0.000 0.543 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 0.163 177.315 177.300 -0.246 0.000 1.148 91 P CA 1.369 64.134 63.100 -0.558 0.000 0.822 91 P CB 0.065 31.209 31.700 -0.926 0.000 0.784 92 Y N -1.567 118.833 120.300 0.166 0.000 2.658 92 Y HA 0.360 4.912 4.550 0.003 0.000 0.276 92 Y C 0.851 176.828 175.900 0.129 0.000 1.167 92 Y CA -1.098 57.087 58.100 0.143 0.000 1.230 92 Y CB -0.408 38.139 38.460 0.144 0.000 1.144 92 Y HN -0.077 nan 8.280 nan 0.000 0.529 93 I N 0.615 121.326 120.570 0.235 0.000 2.545 93 I HA 0.293 4.465 4.170 0.003 0.000 0.292 93 I C -0.232 175.973 176.117 0.146 0.000 1.040 93 I CA -1.679 59.744 61.300 0.205 0.000 1.068 93 I CB 2.299 40.398 38.000 0.165 0.000 1.251 93 I HN -0.234 nan 8.210 nan 0.000 0.424 94 V N 1.983 122.008 119.914 0.184 0.000 2.720 94 V HA 0.039 4.160 4.120 0.003 0.000 0.307 94 V C 0.249 176.388 176.094 0.076 0.000 1.071 94 V CA -0.353 62.025 62.300 0.130 0.000 1.199 94 V CB 0.511 32.431 31.823 0.161 0.000 0.900 94 V HN 0.729 nan 8.190 nan 0.000 0.494 95 K N 5.632 126.067 120.400 0.059 0.000 2.248 95 K HA 0.470 4.791 4.320 0.003 0.000 0.281 95 K C -0.533 176.096 176.600 0.047 0.000 1.054 95 K CA -0.758 55.551 56.287 0.037 0.000 0.903 95 K CB 0.911 33.433 32.500 0.037 0.000 1.077 95 K HN 0.957 nan 8.250 nan 0.000 0.474 96 L N 5.850 127.085 121.223 0.021 0.000 2.477 96 L HA 0.237 4.579 4.340 0.003 0.000 0.272 96 L C 0.790 177.696 176.870 0.059 0.000 1.157 96 L CA 0.653 55.507 54.840 0.024 0.000 0.889 96 L CB 0.182 42.230 42.059 -0.017 0.000 1.158 96 L HN 0.849 nan 8.230 nan 0.000 0.473 97 L N 4.857 126.132 121.223 0.087 0.000 2.463 97 L HA 0.446 4.788 4.340 0.003 0.000 0.219 97 L C 0.902 177.895 176.870 0.205 0.000 1.088 97 L CA 0.362 55.310 54.840 0.180 0.000 0.849 97 L CB -0.263 41.966 42.059 0.284 0.000 1.012 97 L HN 0.849 nan 8.230 nan 0.000 0.468 98 G N -0.126 108.733 108.800 0.098 0.000 2.405 98 G HA2 0.542 4.504 3.960 0.003 0.000 0.303 98 G HA3 0.542 4.504 3.960 0.003 0.000 0.303 98 G C -1.986 172.877 174.900 -0.061 0.000 1.644 98 G CA 0.016 45.128 45.100 0.020 0.000 0.899 98 G HN 0.033 nan 8.290 nan 0.000 0.667 99 A N 0.875 123.542 122.820 -0.256 0.000 2.422 99 A HA 0.941 5.263 4.320 0.003 0.000 0.302 99 A C -1.598 175.813 177.584 -0.290 0.000 1.041 99 A CA -0.714 51.265 52.037 -0.097 0.000 0.708 99 A CB 1.299 20.305 19.000 0.009 0.000 1.257 99 A HN 1.080 nan 8.150 nan 0.000 0.414 100 Y N -0.477 119.928 120.300 0.175 0.000 2.524 100 Y HA 0.535 5.087 4.550 0.003 0.000 0.347 100 Y C -0.943 175.114 175.900 0.261 0.000 1.005 100 Y CA -0.771 57.421 58.100 0.153 0.000 1.025 100 Y CB 2.047 40.514 38.460 0.011 0.000 1.275 100 Y HN 0.673 nan 8.280 nan 0.000 0.460 101 Y N 1.538 121.987 120.300 0.249 0.000 2.388 101 Y HA 0.657 5.208 4.550 0.003 0.000 0.328 101 Y C -0.422 175.580 175.900 0.170 0.000 0.963 101 Y CA -0.164 58.059 58.100 0.205 0.000 1.240 101 Y CB 0.361 38.903 38.460 0.137 0.000 1.118 101 Y HN 0.864 nan 8.280 nan 0.000 0.484 102 H N 1.851 120.837 119.070 -0.140 0.000 2.856 102 H HA 0.481 5.039 4.556 0.003 0.000 0.355 102 H C 0.347 175.589 175.328 -0.143 0.000 1.079 102 H CA -0.759 55.226 56.048 -0.106 0.000 1.240 102 H CB 0.907 30.607 29.762 -0.104 0.000 1.701 102 H HN 1.088 nan 8.280 nan 0.000 0.527 103 D N -0.069 120.265 120.400 -0.110 0.000 2.697 103 D HA 0.375 5.017 4.640 0.003 0.000 0.235 103 D C 1.238 177.465 176.300 -0.121 0.000 1.167 103 D CA 2.165 56.121 54.000 -0.074 0.000 0.656 103 D CB -1.532 39.254 40.800 -0.024 0.000 1.025 103 D HN 2.389 nan 8.370 nan 0.000 0.419 104 G N -1.406 107.247 108.800 -0.244 0.000 0.000 104 G HA2 0.734 4.696 3.960 0.003 0.000 0.000 104 G HA3 0.734 4.696 3.960 0.003 0.000 0.000 104 G C -1.227 nan 174.900 nan 0.000 0.000 104 G CA -0.027 44.931 45.100 -0.237 0.000 0.000 104 G HN 0.868 nan 8.290 nan 0.000 0.000 105 K N -0.840 119.420 120.400 -0.232 0.000 0.000 105 K HA 0.283 4.604 4.320 0.003 0.000 0.000 105 K C -1.897 174.664 176.600 -0.065 0.000 0.000 105 K CA -0.762 55.455 56.287 -0.116 0.000 0.000 105 K CB 2.223 34.691 32.500 -0.054 0.000 0.000 105 K HN 0.526 nan 8.250 nan 0.000 0.000 106 L N 3.143 124.400 121.223 0.056 0.000 2.257 106 L HA 0.501 4.843 4.340 0.003 0.000 0.290 106 L C -1.484 175.463 176.870 0.128 0.000 1.044 106 L CA 0.102 55.082 54.840 0.233 0.000 0.810 106 L CB 0.181 42.388 42.059 0.247 0.000 1.193 106 L HN 0.472 nan 8.230 nan 0.000 0.425 107 W N 6.557 127.900 121.300 0.073 0.000 2.390 107 W HA 0.611 5.273 4.660 0.003 0.000 0.312 107 W C -0.441 176.122 176.519 0.073 0.000 1.123 107 W CA -0.327 57.053 57.345 0.059 0.000 1.202 107 W CB 0.881 30.400 29.460 0.097 0.000 1.251 107 W HN 0.274 nan 8.180 nan 0.000 0.511 108 I N 5.948 126.623 120.570 0.174 0.000 2.503 108 I HA 0.193 4.365 4.170 0.003 0.000 0.282 108 I C -0.720 175.405 176.117 0.014 0.000 1.059 108 I CA -0.929 60.427 61.300 0.094 0.000 1.081 108 I CB 0.760 38.789 38.000 0.047 0.000 1.210 108 I HN 0.084 nan 8.210 nan 0.000 0.450 109 M N 7.238 126.808 119.600 -0.050 0.000 2.157 109 M HA 0.604 5.086 4.480 0.003 0.000 0.354 109 M C -0.456 175.783 176.300 -0.102 0.000 1.170 109 M CA -0.386 54.771 55.300 -0.238 0.000 1.060 109 M CB 0.997 33.172 32.600 -0.708 0.000 1.615 109 M HN 0.389 nan 8.290 nan 0.000 0.460 110 I N 1.289 121.830 120.570 -0.049 0.000 2.785 110 I HA 0.321 4.493 4.170 0.003 0.000 0.302 110 I C 0.393 176.563 176.117 0.088 0.000 1.069 110 I CA -1.092 60.230 61.300 0.038 0.000 1.045 110 I CB 2.431 40.471 38.000 0.066 0.000 1.236 110 I HN 0.712 nan 8.210 nan 0.000 0.429 111 E N 3.758 124.029 120.200 0.118 0.000 2.465 111 E HA -0.028 4.324 4.350 0.003 0.000 0.260 111 E C -1.068 175.655 176.600 0.205 0.000 0.980 111 E CA -0.206 56.292 56.400 0.164 0.000 0.927 111 E CB 0.677 30.452 29.700 0.125 0.000 0.934 111 E HN 0.377 nan 8.360 nan 0.000 0.459 112 F N 4.116 124.119 119.950 0.088 0.000 2.484 112 F HA 0.199 4.728 4.527 0.003 0.000 0.360 112 F C -0.624 175.218 175.800 0.070 0.000 1.101 112 F CA -1.202 56.846 58.000 0.079 0.000 1.251 112 F CB 0.677 39.732 39.000 0.092 0.000 1.132 112 F HN 0.519 nan 8.300 nan 0.000 0.570 113 C N 9.398 128.293 119.300 -0.675 0.000 2.317 113 C HA 0.281 4.743 4.460 0.003 0.000 0.306 113 C C -1.268 173.231 174.990 -0.817 0.000 1.087 113 C CA -0.849 57.855 59.018 -0.522 0.000 1.529 113 C CB 0.388 27.980 27.740 -0.246 0.000 1.880 113 C HN 0.676 nan 8.230 nan 0.000 0.417 114 P HA -0.005 nan 4.420 nan 0.000 0.226 114 P C 1.572 178.744 177.300 -0.212 0.000 1.153 114 P CA 1.055 63.866 63.100 -0.481 0.000 0.777 114 P CB 0.189 31.839 31.700 -0.083 0.000 0.794 115 G N -0.784 107.910 108.800 -0.177 0.000 2.484 115 G HA2 0.237 4.199 3.960 0.003 0.000 0.218 115 G HA3 0.237 4.199 3.960 0.003 0.000 0.218 115 G C 0.846 175.693 174.900 -0.088 0.000 1.130 115 G CA 0.529 45.572 45.100 -0.096 0.000 0.784 115 G HN 0.597 nan 8.290 nan 0.000 0.543 116 G N -0.982 107.739 108.800 -0.131 0.000 2.760 116 G HA2 0.336 4.298 3.960 0.003 0.000 0.246 116 G HA3 0.336 4.298 3.960 0.003 0.000 0.246 116 G C 0.144 175.010 174.900 -0.056 0.000 1.359 116 G CA -0.255 44.797 45.100 -0.081 0.000 0.861 116 G HN 1.360 nan 8.290 nan 0.000 0.541 117 A N -0.992 121.811 122.820 -0.029 0.000 2.388 117 A HA 0.643 4.965 4.320 0.003 0.000 0.257 117 A C 1.654 179.224 177.584 -0.023 0.000 1.095 117 A CA 0.559 52.583 52.037 -0.022 0.000 0.791 117 A CB 1.108 20.105 19.000 -0.006 0.000 1.029 117 A HN 1.832 nan 8.150 nan 0.000 0.489 118 V N 1.927 121.823 119.914 -0.029 0.000 2.490 118 V HA -0.222 3.899 4.120 0.003 0.000 0.250 118 V C 2.282 178.364 176.094 -0.020 0.000 1.061 118 V CA 2.500 64.782 62.300 -0.030 0.000 1.064 118 V CB -0.955 30.843 31.823 -0.040 0.000 0.670 118 V HN 1.061 nan 8.190 nan 0.000 0.461 119 D N 1.248 121.639 120.400 -0.015 0.000 2.144 119 D HA -0.127 4.514 4.640 0.003 0.000 0.200 119 D C 2.042 178.339 176.300 -0.005 0.000 0.978 119 D CA 1.595 55.589 54.000 -0.010 0.000 0.833 119 D CB -0.419 40.377 40.800 -0.006 0.000 0.961 119 D HN 0.383 nan 8.370 nan 0.000 0.470 120 A N 0.824 123.643 122.820 -0.002 0.000 1.933 120 A HA -0.065 4.257 4.320 0.003 0.000 0.218 120 A C 2.526 180.110 177.584 -0.000 0.000 1.175 120 A CA 1.229 53.268 52.037 0.002 0.000 0.628 120 A CB -0.866 18.138 19.000 0.007 0.000 0.814 120 A HN 0.287 nan 8.150 nan 0.000 0.444 121 I N -0.675 119.891 120.570 -0.006 0.000 2.163 121 I HA -0.329 3.842 4.170 0.003 0.000 0.243 121 I C 2.758 178.874 176.117 -0.003 0.000 1.085 121 I CA 1.694 62.990 61.300 -0.006 0.000 1.347 121 I CB -0.281 37.711 38.000 -0.014 0.000 1.044 121 I HN 0.354 nan 8.210 nan 0.000 0.408 122 M N -0.512 119.086 119.600 -0.004 0.000 2.117 122 M HA -0.202 4.280 4.480 0.003 0.000 0.262 122 M C 2.492 178.792 176.300 0.000 0.000 1.065 122 M CA 1.395 56.694 55.300 -0.000 0.000 1.114 122 M CB -0.446 32.153 32.600 -0.002 0.000 1.361 122 M HN 0.176 nan 8.290 nan 0.000 0.408 123 L N -0.225 120.998 121.223 -0.001 0.000 2.056 123 L HA -0.150 4.191 4.340 0.003 0.000 0.207 123 L C 2.452 179.324 176.870 0.004 0.000 1.078 123 L CA 2.053 56.893 54.840 0.000 0.000 0.749 123 L CB -1.509 40.551 42.059 0.002 0.000 0.901 123 L HN 0.425 nan 8.230 nan 0.000 0.433 124 E N 0.179 120.382 120.200 0.005 0.000 2.072 124 E HA -0.177 4.175 4.350 0.003 0.000 0.191 124 E C 1.994 178.598 176.600 0.006 0.000 0.985 124 E CA 1.516 57.920 56.400 0.006 0.000 0.801 124 E CB -0.348 29.357 29.700 0.008 0.000 0.750 124 E HN 0.585 nan 8.360 nan 0.000 0.452 125 L N 0.089 121.315 121.223 0.005 0.000 2.492 125 L HA 0.040 4.382 4.340 0.003 0.000 0.223 125 L C 0.496 177.370 176.870 0.006 0.000 1.132 125 L CA 0.522 55.365 54.840 0.005 0.000 0.850 125 L CB -0.138 41.924 42.059 0.005 0.000 0.966 125 L HN 0.173 nan 8.230 nan 0.000 0.454 126 D N 1.269 121.672 120.400 0.005 0.000 2.772 126 D HA -0.204 4.438 4.640 0.003 0.000 0.233 126 D C 0.212 176.517 176.300 0.008 0.000 1.143 126 D CA 0.821 54.824 54.000 0.005 0.000 0.700 126 D CB -0.257 40.545 40.800 0.005 0.000 1.076 126 D HN 0.639 nan 8.370 nan 0.000 0.430 127 R N -2.375 118.132 120.500 0.012 0.000 2.712 127 R HA 0.696 5.038 4.340 0.003 0.000 0.272 127 R C 0.357 176.676 176.300 0.032 0.000 1.032 127 R CA -0.721 55.393 56.100 0.022 0.000 0.874 127 R CB 0.332 30.646 30.300 0.022 0.000 1.256 127 R HN -0.015 nan 8.270 nan 0.000 0.468 128 G N 0.731 109.566 108.800 0.058 0.000 2.588 128 G HA2 0.442 4.404 3.960 0.003 0.000 0.281 128 G HA3 0.442 4.404 3.960 0.003 0.000 0.281 128 G C -0.690 174.264 174.900 0.091 0.000 1.236 128 G CA -0.839 44.310 45.100 0.082 0.000 0.969 128 G HN 0.246 nan 8.290 nan 0.000 0.504 129 L N 0.134 121.415 121.223 0.096 0.000 2.436 129 L HA 0.327 4.669 4.340 0.003 0.000 0.265 129 L C 1.588 178.559 176.870 0.168 0.000 1.168 129 L CA -0.126 54.764 54.840 0.083 0.000 0.815 129 L CB 1.104 43.182 42.059 0.031 0.000 1.109 129 L HN 0.741 nan 8.230 nan 0.000 0.462 130 T N -2.163 112.462 114.554 0.118 0.000 2.828 130 T HA 0.133 4.485 4.350 0.003 0.000 0.290 130 T C 0.977 175.794 174.700 0.195 0.000 1.019 130 T CA -0.375 61.815 62.100 0.150 0.000 1.031 130 T CB 0.568 69.472 68.868 0.058 0.000 1.001 130 T HN 0.695 nan 8.240 nan 0.000 0.531 131 E N 1.016 121.393 120.200 0.295 0.000 2.085 131 E HA -0.085 4.267 4.350 0.003 0.000 0.194 131 E C -0.782 175.816 176.600 -0.004 0.000 0.994 131 E CA 1.094 57.633 56.400 0.232 0.000 0.801 131 E CB -1.044 28.884 29.700 0.379 0.000 0.743 131 E HN 0.573 nan 8.360 nan 0.000 0.453 132 P HA -0.179 nan 4.420 nan 0.000 0.216 132 P C 0.885 178.109 177.300 -0.127 0.000 1.150 132 P CA 1.534 64.580 63.100 -0.090 0.000 0.843 132 P CB -0.007 31.662 31.700 -0.052 0.000 0.787 133 Q N -0.909 118.841 119.800 -0.083 0.000 2.050 133 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 133 Q C 2.197 178.110 176.000 -0.145 0.000 0.980 133 Q CA 1.214 56.960 55.803 -0.095 0.000 0.840 133 Q CB -0.614 28.095 28.738 -0.048 0.000 0.898 133 Q HN 0.274 nan 8.270 nan 0.000 0.424 134 I N 0.728 121.207 120.570 -0.152 0.000 2.226 134 I HA -0.322 3.850 4.170 0.003 0.000 0.245 134 I C 2.364 178.269 176.117 -0.353 0.000 1.100 134 I CA 1.268 62.434 61.300 -0.224 0.000 1.374 134 I CB -0.293 37.537 38.000 -0.283 0.000 1.057 134 I HN 0.289 nan 8.210 nan 0.000 0.413 135 Q N 0.100 119.610 119.800 -0.484 0.000 2.096 135 Q HA -0.183 4.158 4.340 0.003 0.000 0.204 135 Q C 2.427 178.135 176.000 -0.485 0.000 0.982 135 Q CA 1.665 57.014 55.803 -0.757 0.000 0.850 135 Q CB -0.136 28.158 28.738 -0.740 0.000 0.901 135 Q HN 0.407 nan 8.270 nan 0.000 0.422 136 V N -0.081 119.636 119.914 -0.328 0.000 2.307 136 V HA -0.214 3.908 4.120 0.003 0.000 0.245 136 V C 2.220 178.153 176.094 -0.268 0.000 1.045 136 V CA 1.341 63.485 62.300 -0.260 0.000 1.024 136 V CB -0.470 31.235 31.823 -0.196 0.000 0.651 136 V HN 0.178 nan 8.190 nan 0.000 0.449 137 V N -0.847 118.922 119.914 -0.242 0.000 2.343 137 V HA -0.324 3.798 4.120 0.003 0.000 0.247 137 V C 2.574 178.535 176.094 -0.222 0.000 1.051 137 V CA 2.331 64.500 62.300 -0.218 0.000 1.036 137 V CB -0.676 31.046 31.823 -0.167 0.000 0.654 137 V HN 0.768 nan 8.190 nan 0.000 0.451 138 C N 0.251 119.401 119.300 -0.250 0.000 2.429 138 C HA -0.142 4.320 4.460 0.003 0.000 0.277 138 C C 3.018 177.895 174.990 -0.189 0.000 1.262 138 C CA 1.581 60.463 59.018 -0.226 0.000 1.733 138 C CB -0.812 26.727 27.740 -0.334 0.000 2.010 138 C HN 0.610 nan 8.230 nan 0.000 0.483 139 R N 0.837 121.194 120.500 -0.237 0.000 2.073 139 R HA -0.112 4.230 4.340 0.003 0.000 0.234 139 R C 2.346 178.566 176.300 -0.133 0.000 1.134 139 R CA 2.067 58.071 56.100 -0.159 0.000 0.952 139 R CB -0.745 29.447 30.300 -0.182 0.000 0.850 139 R HN 0.699 nan 8.270 nan 0.000 0.433 140 Q N -0.685 118.953 119.800 -0.269 0.000 2.079 140 Q HA -0.102 4.240 4.340 0.003 0.000 0.200 140 Q C 2.255 178.125 176.000 -0.216 0.000 0.974 140 Q CA 1.735 57.254 55.803 -0.474 0.000 0.840 140 Q CB -0.104 28.060 28.738 -0.956 0.000 0.898 140 Q HN 0.392 nan 8.270 nan 0.000 0.430 141 M N 0.410 119.913 119.600 -0.162 0.000 2.108 141 M HA -0.200 4.282 4.480 0.003 0.000 0.261 141 M C 2.157 178.448 176.300 -0.014 0.000 1.066 141 M CA 1.450 56.707 55.300 -0.073 0.000 1.107 141 M CB -0.302 32.253 32.600 -0.076 0.000 1.356 141 M HN 0.221 nan 8.290 nan 0.000 0.406 142 L N -0.293 120.936 121.223 0.012 0.000 2.046 142 L HA -0.217 4.125 4.340 0.003 0.000 0.208 142 L C 2.587 179.494 176.870 0.062 0.000 1.077 142 L CA 1.126 56.003 54.840 0.060 0.000 0.747 142 L CB -0.731 41.392 42.059 0.108 0.000 0.896 142 L HN 0.321 nan 8.230 nan 0.000 0.432 143 E N 0.280 120.543 120.200 0.104 0.000 2.051 143 E HA -0.233 4.119 4.350 0.003 0.000 0.192 143 E C 2.308 178.956 176.600 0.080 0.000 0.991 143 E CA 1.416 57.924 56.400 0.180 0.000 0.799 143 E CB -0.233 29.692 29.700 0.374 0.000 0.748 143 E HN 0.505 nan 8.360 nan 0.000 0.449 144 A N 1.591 124.443 122.820 0.052 0.000 1.883 144 A HA -0.161 4.160 4.320 0.003 0.000 0.217 144 A C 2.387 179.911 177.584 -0.100 0.000 1.186 144 A CA 1.245 53.199 52.037 -0.138 0.000 0.624 144 A CB -0.771 18.247 19.000 0.029 0.000 0.822 144 A HN 0.147 nan 8.150 nan 0.000 0.444 145 L N -0.716 120.434 121.223 -0.122 0.000 2.093 145 L HA -0.176 4.165 4.340 0.003 0.000 0.208 145 L C 2.516 179.118 176.870 -0.446 0.000 1.085 145 L CA 1.506 56.133 54.840 -0.355 0.000 0.755 145 L CB -0.611 41.276 42.059 -0.287 0.000 0.904 145 L HN 0.522 nan 8.230 nan 0.000 0.435 146 N N 0.448 119.056 118.700 -0.154 0.000 2.104 146 N HA -0.282 4.460 4.740 0.003 0.000 0.190 146 N C 1.769 177.246 175.510 -0.056 0.000 1.024 146 N CA 1.506 54.516 53.050 -0.067 0.000 0.853 146 N CB -0.244 38.258 38.487 0.026 0.000 1.008 146 N HN 0.259 nan 8.380 nan 0.000 0.424 147 F N 0.834 120.677 119.950 -0.177 0.000 2.075 147 F HA -0.070 4.459 4.527 0.002 0.000 0.297 147 F C 1.937 177.662 175.800 -0.126 0.000 1.113 147 F CA 1.351 59.257 58.000 -0.157 0.000 1.218 147 F CB -0.519 38.285 39.000 -0.328 0.000 0.984 147 F HN 0.059 nan 8.300 nan 0.000 0.472 148 L N -0.245 120.878 121.223 -0.166 0.000 2.012 148 L HA -0.302 4.040 4.340 0.003 0.000 0.210 148 L C 2.574 179.372 176.870 -0.119 0.000 1.073 148 L CA 2.084 56.825 54.840 -0.166 0.000 0.748 148 L CB -1.159 40.929 42.059 0.048 0.000 0.891 148 L HN 0.300 nan 8.230 nan 0.000 0.431 149 H N -1.464 117.523 119.070 -0.139 0.000 2.421 149 H HA -0.118 4.440 4.556 0.002 0.000 0.298 149 H C 2.509 177.683 175.328 -0.256 0.000 1.087 149 H CA 0.865 56.789 56.048 -0.206 0.000 1.330 149 H CB 0.107 29.663 29.762 -0.344 0.000 1.388 149 H HN 0.274 nan 8.280 nan 0.000 0.526 150 S N 0.586 116.194 115.700 -0.154 0.000 2.400 150 S HA -0.103 4.369 4.470 0.003 0.000 0.232 150 S C 1.666 176.143 174.600 -0.205 0.000 1.025 150 S CA 1.094 59.184 58.200 -0.183 0.000 0.993 150 S CB 0.027 63.108 63.200 -0.199 0.000 0.808 150 S HN 0.334 nan 8.310 nan 0.000 0.478 151 K N 0.759 120.987 120.400 -0.286 0.000 2.417 151 K HA 0.193 4.515 4.320 0.003 0.000 0.196 151 K C 0.354 176.883 176.600 -0.118 0.000 1.023 151 K CA -0.043 56.098 56.287 -0.243 0.000 1.122 151 K CB 0.148 32.421 32.500 -0.378 0.000 0.850 151 K HN 0.126 nan 8.250 nan 0.000 0.521 152 R N 0.109 120.568 120.500 -0.068 0.000 3.525 152 R HA -0.150 4.192 4.340 0.003 0.000 0.276 152 R C 0.223 176.544 176.300 0.035 0.000 1.116 152 R CA 0.737 56.836 56.100 -0.002 0.000 0.745 152 R CB -3.087 27.210 30.300 -0.005 0.000 1.185 152 R HN 0.339 nan 8.270 nan 0.000 0.454 153 I N 0.101 120.707 120.570 0.060 0.000 2.354 153 I HA 0.500 4.671 4.170 0.003 0.000 0.292 153 I C 0.494 176.755 176.117 0.241 0.000 0.989 153 I CA -0.784 60.584 61.300 0.114 0.000 1.188 153 I CB 1.826 39.872 38.000 0.078 0.000 1.342 153 I HN 0.006 nan 8.210 nan 0.000 0.457 154 I N 4.705 125.407 120.570 0.220 0.000 2.378 154 I HA 0.189 4.361 4.170 0.003 0.000 0.291 154 I C 1.120 177.383 176.117 0.243 0.000 0.992 154 I CA -0.651 60.809 61.300 0.267 0.000 1.154 154 I CB 1.016 39.119 38.000 0.170 0.000 1.315 154 I HN 0.721 nan 8.210 nan 0.000 0.448 155 H N 4.812 123.989 119.070 0.179 0.000 2.307 155 H HA -0.005 4.553 4.556 0.003 0.000 0.303 155 H C 1.435 176.760 175.328 -0.006 0.000 1.073 155 H CA 1.821 57.888 56.048 0.031 0.000 1.338 155 H CB 0.339 30.056 29.762 -0.074 0.000 1.389 155 H HN 0.634 nan 8.280 nan 0.000 0.503 156 R N -0.027 120.614 120.500 0.235 0.000 3.977 156 R HA -0.178 4.163 4.340 0.003 0.000 0.428 156 R C -0.473 175.923 176.300 0.159 0.000 1.079 156 R CA 1.229 57.418 56.100 0.148 0.000 1.269 156 R CB -1.938 28.402 30.300 0.066 0.000 1.856 156 R HN 0.453 nan 8.270 nan 0.000 0.551 157 D N 0.185 120.782 120.400 0.329 0.000 2.940 157 D HA 0.251 4.892 4.640 0.003 0.000 0.366 157 D C -0.188 176.205 176.300 0.155 0.000 1.446 157 D CA -0.163 53.966 54.000 0.215 0.000 0.780 157 D CB 0.226 41.088 40.800 0.105 0.000 1.206 157 D HN 0.093 nan 8.370 nan 0.000 0.454 158 L N 1.602 122.828 121.223 0.005 0.000 2.416 158 L HA 0.340 4.681 4.340 0.003 0.000 0.272 158 L C 0.598 177.438 176.870 -0.050 0.000 1.161 158 L CA 0.343 55.079 54.840 -0.174 0.000 0.845 158 L CB 0.470 42.426 42.059 -0.172 0.000 1.119 158 L HN 0.101 nan 8.230 nan 0.000 0.464 159 K N 1.267 121.625 120.400 -0.070 0.000 2.736 159 K HA 0.410 4.732 4.320 0.003 0.000 0.290 159 K C -0.138 176.436 176.600 -0.044 0.000 1.033 159 K CA -0.378 55.892 56.287 -0.029 0.000 0.852 159 K CB 1.018 33.522 32.500 0.006 0.000 1.494 159 K HN 0.303 nan 8.250 nan 0.000 0.378 160 A N 0.927 123.728 122.820 -0.032 0.000 1.972 160 A HA -0.037 4.285 4.320 0.003 0.000 0.219 160 A C 1.947 179.515 177.584 -0.028 0.000 1.169 160 A CA 2.137 54.152 52.037 -0.036 0.000 0.635 160 A CB -1.192 17.791 19.000 -0.030 0.000 0.810 160 A HN 0.865 nan 8.150 nan 0.000 0.446 161 G N -0.604 108.189 108.800 -0.013 0.000 2.498 161 G HA2 -0.171 3.790 3.960 0.003 0.000 0.219 161 G HA3 -0.171 3.790 3.960 0.003 0.000 0.219 161 G C 0.991 175.890 174.900 -0.002 0.000 1.119 161 G CA 0.856 45.956 45.100 -0.001 0.000 0.766 161 G HN 0.528 nan 8.290 nan 0.000 0.552 162 N N -0.167 118.521 118.700 -0.019 0.000 2.214 162 N HA 0.135 4.877 4.740 0.003 0.000 0.214 162 N C -0.451 175.028 175.510 -0.050 0.000 1.132 162 N CA 0.018 53.053 53.050 -0.025 0.000 0.856 162 N CB 1.411 39.882 38.487 -0.026 0.000 1.020 162 N HN 0.043 nan 8.380 nan 0.000 0.509 163 V N 2.365 122.249 119.914 -0.051 0.000 2.311 163 V HA 0.378 4.500 4.120 0.003 0.000 0.275 163 V C 0.156 176.227 176.094 -0.038 0.000 1.022 163 V CA -0.590 61.679 62.300 -0.053 0.000 0.830 163 V CB 1.348 33.128 31.823 -0.072 0.000 1.012 163 V HN 0.018 nan 8.190 nan 0.000 0.452 164 L N 5.226 126.434 121.223 -0.025 0.000 2.344 164 L HA 0.663 5.004 4.340 0.003 0.000 0.272 164 L C -0.207 176.637 176.870 -0.044 0.000 1.035 164 L CA -0.571 54.249 54.840 -0.034 0.000 0.807 164 L CB 1.759 43.803 42.059 -0.025 0.000 1.237 164 L HN 0.394 nan 8.230 nan 0.000 0.442 165 M N 1.383 120.944 119.600 -0.065 0.000 2.436 165 M HA 0.378 4.860 4.480 0.003 0.000 0.331 165 M C 0.032 176.285 176.300 -0.078 0.000 1.135 165 M CA -0.597 54.665 55.300 -0.063 0.000 0.987 165 M CB 1.676 34.240 32.600 -0.060 0.000 1.687 165 M HN 0.650 nan 8.290 nan 0.000 0.445 166 T N -0.869 113.655 114.554 -0.050 0.000 2.927 166 T HA 0.487 4.839 4.350 0.003 0.000 0.281 166 T C 1.000 175.679 174.700 -0.034 0.000 0.998 166 T CA -0.837 61.236 62.100 -0.047 0.000 1.019 166 T CB 1.199 70.060 68.868 -0.013 0.000 1.061 166 T HN 0.351 nan 8.240 nan 0.000 0.518 167 L N 0.785 121.993 121.223 -0.026 0.000 2.265 167 L HA 0.050 4.392 4.340 0.003 0.000 0.215 167 L C 2.540 179.406 176.870 -0.007 0.000 1.117 167 L CA 1.508 56.341 54.840 -0.012 0.000 0.782 167 L CB -1.437 40.623 42.059 0.003 0.000 0.914 167 L HN 0.810 nan 8.230 nan 0.000 0.441 168 E N -0.626 119.572 120.200 -0.003 0.000 2.418 168 E HA 0.022 4.374 4.350 0.003 0.000 0.197 168 E C 1.297 177.893 176.600 -0.006 0.000 1.026 168 E CA 0.588 56.988 56.400 0.000 0.000 0.862 168 E CB -0.074 29.632 29.700 0.010 0.000 0.799 168 E HN 0.538 nan 8.360 nan 0.000 0.518 169 G N 2.075 110.866 108.800 -0.015 0.000 2.140 169 G HA2 -0.167 3.794 3.960 0.003 0.000 0.211 169 G HA3 -0.167 3.794 3.960 0.003 0.000 0.211 169 G C -0.550 174.328 174.900 -0.036 0.000 1.013 169 G CA -0.044 45.038 45.100 -0.030 0.000 0.705 169 G HN 0.134 nan 8.290 nan 0.000 0.508 170 D N 0.203 120.598 120.400 -0.009 0.000 2.181 170 D HA 0.575 5.217 4.640 0.003 0.000 0.248 170 D C 1.377 177.665 176.300 -0.019 0.000 1.020 170 D CA -0.277 53.724 54.000 0.002 0.000 0.891 170 D CB 1.812 42.697 40.800 0.142 0.000 1.187 170 D HN 0.602 nan 8.370 nan 0.000 0.443 171 I N -1.460 119.060 120.570 -0.082 0.000 2.886 171 I HA 0.450 4.621 4.170 0.003 0.000 0.299 171 I C -0.247 175.910 176.117 0.068 0.000 1.044 171 I CA -0.492 60.778 61.300 -0.051 0.000 1.310 171 I CB 0.798 38.724 38.000 -0.124 0.000 1.441 171 I HN -0.090 nan 8.210 nan 0.000 0.578 172 R N 5.196 125.729 120.500 0.055 0.000 2.502 172 R HA 0.488 4.830 4.340 0.003 0.000 0.298 172 R C -1.201 175.152 176.300 0.087 0.000 1.018 172 R CA -0.809 55.356 56.100 0.108 0.000 0.899 172 R CB 1.672 32.027 30.300 0.091 0.000 1.181 172 R HN 0.716 nan 8.270 nan 0.000 0.444 173 L N 2.367 123.661 121.223 0.118 0.000 2.499 173 L HA 0.305 4.647 4.340 0.003 0.000 0.273 173 L C 0.727 177.715 176.870 0.197 0.000 1.195 173 L CA 0.202 55.096 54.840 0.090 0.000 0.882 173 L CB 0.549 42.664 42.059 0.093 0.000 1.133 173 L HN 0.646 nan 8.230 nan 0.000 0.483 174 A N 2.324 125.212 122.820 0.113 0.000 2.483 174 A HA 0.569 4.891 4.320 0.003 0.000 0.286 174 A C -0.487 177.134 177.584 0.061 0.000 1.207 174 A CA -0.422 51.711 52.037 0.160 0.000 0.764 174 A CB 1.238 20.303 19.000 0.109 0.000 1.341 174 A HN 0.721 nan 8.150 nan 0.000 0.428 175 D N -1.545 118.899 120.400 0.073 0.000 3.437 175 D HA -0.144 4.498 4.640 0.003 0.000 0.243 175 D C -0.747 175.365 176.300 -0.314 0.000 1.104 175 D CA 0.634 54.610 54.000 -0.041 0.000 1.009 175 D CB -1.259 39.519 40.800 -0.036 0.000 0.937 175 D HN 0.420 nan 8.370 nan 0.000 0.417 176 F N 0.376 120.229 119.950 -0.161 0.000 2.663 176 F HA 0.332 4.862 4.527 0.004 0.000 0.299 176 F C 2.211 177.866 175.800 -0.242 0.000 1.143 176 F CA 0.262 58.100 58.000 -0.269 0.000 1.387 176 F CB 0.381 39.286 39.000 -0.159 0.000 1.019 176 F HN 0.353 nan 8.300 nan 0.000 0.523 177 G N 0.117 108.815 108.800 -0.171 0.000 2.433 177 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 177 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 177 G C 1.807 176.557 174.900 -0.251 0.000 1.186 177 G CA 1.096 46.030 45.100 -0.277 0.000 0.779 177 G HN 0.218 nan 8.290 nan 0.000 0.543 178 V N 0.708 120.478 119.914 -0.240 0.000 2.295 178 V HA -0.186 3.935 4.120 0.003 0.000 0.246 178 V C 3.023 179.048 176.094 -0.115 0.000 1.049 178 V CA 2.197 64.404 62.300 -0.155 0.000 1.024 178 V CB -0.497 31.261 31.823 -0.109 0.000 0.648 178 V HN 0.466 nan 8.190 nan 0.000 0.447 179 S N -0.205 115.407 115.700 -0.147 0.000 2.372 179 S HA -0.283 4.189 4.470 0.003 0.000 0.227 179 S C 2.107 176.699 174.600 -0.014 0.000 1.044 179 S CA 2.040 60.210 58.200 -0.050 0.000 1.050 179 S CB -0.378 62.838 63.200 0.026 0.000 0.901 179 S HN 0.649 nan 8.310 nan 0.000 0.447 180 A N 0.825 123.626 122.820 -0.032 0.000 1.897 180 A HA -0.001 4.320 4.320 0.003 0.000 0.215 180 A C 2.114 179.661 177.584 -0.061 0.000 1.181 180 A CA 1.398 53.410 52.037 -0.041 0.000 0.620 180 A CB -0.463 18.500 19.000 -0.062 0.000 0.821 180 A HN 0.603 nan 8.150 nan 0.000 0.443 181 K N -0.392 119.954 120.400 -0.089 0.000 2.097 181 K HA -0.133 4.189 4.320 0.003 0.000 0.206 181 K C 1.788 178.365 176.600 -0.040 0.000 1.049 181 K CA 1.611 57.854 56.287 -0.073 0.000 0.933 181 K CB -0.253 32.197 32.500 -0.083 0.000 0.717 181 K HN 0.497 nan 8.250 nan 0.000 0.442 182 N N 0.670 119.351 118.700 -0.032 0.000 2.142 182 N HA -0.137 4.605 4.740 0.003 0.000 0.186 182 N C 1.556 177.062 175.510 -0.006 0.000 1.023 182 N CA 0.571 53.613 53.050 -0.013 0.000 0.852 182 N CB 0.014 38.498 38.487 -0.005 0.000 0.998 182 N HN 0.007 nan 8.380 nan 0.000 0.424 183 L N 1.382 122.601 121.223 -0.006 0.000 2.109 183 L HA -0.011 4.330 4.340 0.003 0.000 0.207 183 L C 2.292 179.158 176.870 -0.005 0.000 1.086 183 L CA 1.760 56.600 54.840 -0.000 0.000 0.760 183 L CB -0.984 41.077 42.059 0.003 0.000 0.910 183 L HN 0.090 nan 8.230 nan 0.000 0.437 184 K N -1.112 119.280 120.400 -0.013 0.000 2.063 184 K HA -0.171 4.151 4.320 0.003 0.000 0.208 184 K C 1.959 178.554 176.600 -0.008 0.000 1.048 184 K CA 2.265 58.545 56.287 -0.013 0.000 0.928 184 K CB -1.984 30.503 32.500 -0.021 0.000 0.713 184 K HN 0.593 nan 8.250 nan 0.000 0.442 185 T N 1.287 115.836 114.554 -0.009 0.000 2.674 185 T HA -0.038 4.314 4.350 0.003 0.000 0.265 185 T C 2.060 176.759 174.700 -0.002 0.000 1.039 185 T CA 1.374 63.471 62.100 -0.005 0.000 1.150 185 T CB -0.271 68.593 68.868 -0.006 0.000 0.864 185 T HN 0.345 nan 8.240 nan 0.000 0.427 186 L N 0.788 122.011 121.223 -0.001 0.000 2.046 186 L HA -0.149 4.193 4.340 0.003 0.000 0.208 186 L C 2.978 179.850 176.870 0.002 0.000 1.077 186 L CA 1.397 56.238 54.840 0.002 0.000 0.747 186 L CB -0.639 41.424 42.059 0.006 0.000 0.896 186 L HN 0.356 nan 8.230 nan 0.000 0.432 187 Q N 0.560 120.361 119.800 0.001 0.000 2.135 187 Q HA -0.153 4.188 4.340 0.003 0.000 0.204 187 Q C 1.393 177.393 176.000 0.001 0.000 0.981 187 Q CA 1.643 57.447 55.803 0.002 0.000 0.856 187 Q CB -0.308 28.430 28.738 0.001 0.000 0.902 187 Q HN 0.534 nan 8.270 nan 0.000 0.425 194 G N -0.254 108.558 108.800 0.019 0.000 2.347 194 G HA2 0.634 4.596 3.960 0.003 0.000 0.341 194 G HA3 0.634 4.596 3.960 0.003 0.000 0.341 194 G C -0.616 174.324 174.900 0.067 0.000 1.287 194 G CA 0.289 45.412 45.100 0.039 0.000 0.984 194 G HN 2.262 nan 8.290 nan 0.000 0.526 195 T N 2.103 116.738 114.554 0.136 0.000 2.797 195 T HA 0.590 4.942 4.350 0.003 0.000 0.279 195 T C -1.524 173.356 174.700 0.301 0.000 0.991 195 T CA -0.925 61.319 62.100 0.239 0.000 0.979 195 T CB 2.269 71.337 68.868 0.332 0.000 0.943 195 T HN 0.303 nan 8.240 nan 0.000 0.444 196 P HA -0.096 nan 4.420 nan 0.000 0.215 196 P C 0.914 178.120 177.300 -0.157 0.000 1.153 196 P CA 1.169 64.203 63.100 -0.111 0.000 0.853 196 P CB -0.088 31.424 31.700 -0.314 0.000 0.788 197 Y N -1.992 118.260 120.300 -0.081 0.000 2.256 197 Y HA -0.158 4.393 4.550 0.003 0.000 0.288 197 Y C 2.171 177.800 175.900 -0.452 0.000 1.155 197 Y CA 0.847 58.669 58.100 -0.464 0.000 1.203 197 Y CB -0.984 36.849 38.460 -1.045 0.000 0.980 197 Y HN 0.097 nan 8.280 nan 0.000 0.530 198 W N -1.186 120.183 121.300 0.115 0.000 3.278 198 W HA 0.255 4.917 4.660 0.002 0.000 0.308 198 W C 0.336 176.868 176.519 0.022 0.000 1.253 198 W CA -0.464 56.920 57.345 0.064 0.000 1.759 198 W CB -0.159 29.337 29.460 0.059 0.000 1.093 198 W HN -0.015 nan 8.180 nan 0.000 0.648 199 M N 1.393 121.096 119.600 0.172 0.000 2.219 199 M HA 0.361 4.843 4.480 0.003 0.000 0.353 199 M C 0.653 176.979 176.300 0.042 0.000 1.304 199 M CA 0.094 55.448 55.300 0.090 0.000 1.115 199 M CB 0.854 33.478 32.600 0.040 0.000 1.664 199 M HN -0.145 nan 8.290 nan 0.000 0.459 200 A N 6.800 129.640 122.820 0.035 0.000 2.445 200 A HA 0.306 4.628 4.320 0.003 0.000 0.242 200 A C -1.972 175.604 177.584 -0.013 0.000 1.075 200 A CA -1.264 50.780 52.037 0.012 0.000 0.777 200 A CB -0.454 18.552 19.000 0.010 0.000 1.013 200 A HN 0.721 nan 8.150 nan 0.000 0.493 201 P HA -0.230 nan 4.420 nan 0.000 0.216 201 P C 1.363 178.632 177.300 -0.050 0.000 1.153 201 P CA 1.756 64.832 63.100 -0.040 0.000 0.858 201 P CB 0.062 31.738 31.700 -0.039 0.000 0.789 202 E N -0.114 120.060 120.200 -0.044 0.000 2.204 202 E HA -0.092 4.260 4.350 0.003 0.000 0.194 202 E C 1.781 178.350 176.600 -0.051 0.000 0.989 202 E CA 1.223 57.592 56.400 -0.052 0.000 0.824 202 E CB -1.240 28.433 29.700 -0.044 0.000 0.756 202 E HN 0.104 nan 8.360 nan 0.000 0.477 203 V N 1.479 121.370 119.914 -0.038 0.000 2.407 203 V HA -0.176 3.945 4.120 0.003 0.000 0.245 203 V C 2.735 178.803 176.094 -0.043 0.000 1.041 203 V CA 1.251 63.531 62.300 -0.033 0.000 1.040 203 V CB -0.249 31.566 31.823 -0.014 0.000 0.671 203 V HN 0.092 nan 8.190 nan 0.000 0.455 204 V N -0.233 119.652 119.914 -0.048 0.000 2.282 204 V HA -0.329 3.793 4.120 0.003 0.000 0.249 204 V C 2.564 178.605 176.094 -0.088 0.000 1.057 204 V CA 2.077 64.340 62.300 -0.063 0.000 1.032 204 V CB -0.648 31.135 31.823 -0.066 0.000 0.645 204 V HN 0.410 nan 8.190 nan 0.000 0.447 205 M N -1.029 118.510 119.600 -0.103 0.000 2.117 205 M HA -0.154 4.328 4.480 0.003 0.000 0.262 205 M C 2.246 178.461 176.300 -0.141 0.000 1.065 205 M CA 1.642 56.853 55.300 -0.147 0.000 1.114 205 M CB -1.638 30.876 32.600 -0.143 0.000 1.361 205 M HN 0.456 nan 8.290 nan 0.000 0.408 206 C N 0.195 119.436 119.300 -0.099 0.000 2.495 206 C HA -0.009 4.452 4.460 0.003 0.000 0.275 206 C C 2.525 177.477 174.990 -0.063 0.000 1.392 206 C CA 0.275 59.244 59.018 -0.082 0.000 1.766 206 C CB -0.620 27.081 27.740 -0.064 0.000 1.933 206 C HN 0.503 nan 8.230 nan 0.000 0.519 207 E N 0.823 120.989 120.200 -0.056 0.000 2.076 207 E HA -0.094 4.258 4.350 0.003 0.000 0.190 207 E C 2.130 178.708 176.600 -0.037 0.000 0.979 207 E CA 1.233 57.611 56.400 -0.038 0.000 0.807 207 E CB -0.832 28.850 29.700 -0.030 0.000 0.761 207 E HN 0.543 nan 8.360 nan 0.000 0.454 208 T N 1.642 116.157 114.554 -0.065 0.000 2.881 208 T HA -0.073 4.279 4.350 0.003 0.000 0.270 208 T C 1.677 176.348 174.700 -0.049 0.000 1.068 208 T CA 0.819 62.882 62.100 -0.063 0.000 1.131 208 T CB -0.025 68.753 68.868 -0.151 0.000 0.871 208 T HN 0.048 nan 8.240 nan 0.000 0.479 209 M N 0.860 120.403 119.600 -0.094 0.000 2.492 209 M HA 0.034 4.515 4.480 0.003 0.000 0.262 209 M C 2.054 178.358 176.300 0.007 0.000 1.090 209 M CA 0.790 56.060 55.300 -0.049 0.000 1.110 209 M CB -0.601 31.943 32.600 -0.093 0.000 1.407 209 M HN 0.084 nan 8.290 nan 0.000 0.470 210 K N 0.507 120.909 120.400 0.003 0.000 2.486 210 K HA 0.102 4.424 4.320 0.003 0.000 0.194 210 K C 0.695 177.314 176.600 0.031 0.000 1.033 210 K CA 0.932 57.227 56.287 0.012 0.000 1.004 210 K CB -1.463 31.038 32.500 0.002 0.000 0.798 210 K HN 0.729 nan 8.250 nan 0.000 0.495 211 D N -1.077 119.356 120.400 0.055 0.000 2.566 211 D HA 0.430 5.071 4.640 0.003 0.000 0.254 211 D C -0.100 176.240 176.300 0.067 0.000 1.090 211 D CA -0.293 53.742 54.000 0.059 0.000 1.034 211 D CB 1.070 41.904 40.800 0.056 0.000 1.434 211 D HN 0.022 nan 8.370 nan 0.000 0.509 212 T N 0.194 114.775 114.554 0.045 0.000 2.932 212 T HA 0.391 4.743 4.350 0.003 0.000 0.312 212 T C -1.561 173.082 174.700 -0.095 0.000 1.071 212 T CA -0.469 61.638 62.100 0.012 0.000 1.128 212 T CB 0.885 69.785 68.868 0.053 0.000 0.984 212 T HN 0.387 nan 8.240 nan 0.000 0.549 213 P HA 0.189 nan 4.420 nan 0.000 0.258 213 P C -0.008 176.797 177.300 -0.825 0.000 1.416 213 P CA 0.183 63.036 63.100 -0.410 0.000 0.927 213 P CB -0.113 31.361 31.700 -0.376 0.000 1.444 214 Y N 1.257 121.375 120.300 -0.303 0.000 2.343 214 Y HA -0.082 4.470 4.550 0.003 0.000 0.294 214 Y C 2.437 178.143 175.900 -0.323 0.000 1.122 214 Y CA 0.805 58.714 58.100 -0.318 0.000 1.173 214 Y CB -0.542 37.812 38.460 -0.177 0.000 1.077 214 Y HN 0.000 nan 8.280 nan 0.000 0.542 215 D N 0.653 121.013 120.400 -0.066 0.000 2.133 215 D HA -0.325 4.317 4.640 0.003 0.000 0.192 215 D C 1.778 178.032 176.300 -0.077 0.000 1.001 215 D CA 2.177 56.156 54.000 -0.036 0.000 0.844 215 D CB -1.417 39.397 40.800 0.023 0.000 0.944 215 D HN 0.634 nan 8.370 nan 0.000 0.447 216 Y N 0.130 120.334 120.300 -0.160 0.000 2.421 216 Y HA 0.125 4.677 4.550 0.003 0.000 0.292 216 Y C 1.827 177.566 175.900 -0.267 0.000 1.136 216 Y CA 0.476 58.340 58.100 -0.393 0.000 1.255 216 Y CB -0.226 37.747 38.460 -0.812 0.000 0.991 216 Y HN -0.252 nan 8.280 nan 0.000 0.552 217 K N 1.533 121.696 120.400 -0.394 0.000 2.152 217 K HA -0.134 4.188 4.320 0.003 0.000 0.206 217 K C 2.393 179.017 176.600 0.041 0.000 1.048 217 K CA 1.159 57.353 56.287 -0.155 0.000 0.933 217 K CB -0.840 31.548 32.500 -0.187 0.000 0.721 217 K HN 0.545 nan 8.250 nan 0.000 0.447 218 A N 2.226 125.064 122.820 0.030 0.000 1.927 218 A HA -0.238 4.084 4.320 0.003 0.000 0.220 218 A C 1.784 179.482 177.584 0.190 0.000 1.185 218 A CA 2.175 54.268 52.037 0.093 0.000 0.639 218 A CB -0.463 18.569 19.000 0.053 0.000 0.820 218 A HN 0.227 nan 8.150 nan 0.000 0.451 219 D N -0.379 120.148 120.400 0.211 0.000 2.219 219 D HA -0.084 4.558 4.640 0.003 0.000 0.205 219 D C 1.807 178.253 176.300 0.244 0.000 0.970 219 D CA 0.724 54.880 54.000 0.259 0.000 0.851 219 D CB -0.153 40.890 40.800 0.406 0.000 0.943 219 D HN 0.372 nan 8.370 nan 0.000 0.488 220 I N 0.110 120.833 120.570 0.254 0.000 2.286 220 I HA -0.185 3.986 4.170 0.003 0.000 0.245 220 I C 2.364 178.582 176.117 0.169 0.000 1.104 220 I CA 0.592 62.014 61.300 0.203 0.000 1.397 220 I CB -1.137 36.970 38.000 0.178 0.000 1.072 220 I HN 0.260 nan 8.210 nan 0.000 0.417 221 W N 2.325 123.648 121.300 0.038 0.000 2.354 221 W HA -0.220 4.439 4.660 -0.002 0.000 0.315 221 W C 2.496 179.033 176.519 0.030 0.000 1.206 221 W CA 1.905 59.261 57.345 0.019 0.000 1.290 221 W CB -0.396 29.070 29.460 0.010 0.000 1.152 221 W HN 0.093 nan 8.180 nan 0.000 0.489 222 S N 1.385 117.267 115.700 0.304 0.000 2.382 222 S HA -0.233 4.239 4.470 0.003 0.000 0.228 222 S C 1.721 176.347 174.600 0.042 0.000 1.027 222 S CA 1.456 59.766 58.200 0.184 0.000 0.991 222 S CB -0.863 62.445 63.200 0.181 0.000 0.823 222 S HN 0.288 nan 8.310 nan 0.000 0.469 223 L N 2.408 123.662 121.223 0.051 0.000 2.012 223 L HA -0.052 4.290 4.340 0.003 0.000 0.210 223 L C 2.267 179.141 176.870 0.008 0.000 1.073 223 L CA 2.228 57.090 54.840 0.037 0.000 0.748 223 L CB -1.415 40.705 42.059 0.101 0.000 0.891 223 L HN 0.285 nan 8.230 nan 0.000 0.431 224 G N 0.035 108.802 108.800 -0.055 0.000 2.446 224 G HA2 -0.245 3.716 3.960 0.003 0.000 0.217 224 G HA3 -0.245 3.716 3.960 0.003 0.000 0.217 224 G C 1.527 176.304 174.900 -0.205 0.000 1.168 224 G CA 1.062 46.080 45.100 -0.137 0.000 0.771 224 G HN 0.399 nan 8.290 nan 0.000 0.551 225 I N 1.507 121.913 120.570 -0.273 0.000 2.163 225 I HA -0.135 4.036 4.170 0.003 0.000 0.243 225 I C 2.929 178.989 176.117 -0.096 0.000 1.085 225 I CA 1.589 62.775 61.300 -0.190 0.000 1.347 225 I CB -1.716 36.225 38.000 -0.099 0.000 1.044 225 I HN 0.110 nan 8.210 nan 0.000 0.408 226 T N 1.999 116.517 114.554 -0.060 0.000 2.699 226 T HA -0.156 4.195 4.350 0.003 0.000 0.268 226 T C 2.133 176.807 174.700 -0.045 0.000 1.036 226 T CA 1.278 63.352 62.100 -0.043 0.000 1.147 226 T CB -0.400 68.443 68.868 -0.041 0.000 0.862 226 T HN 0.269 nan 8.240 nan 0.000 0.446 227 L N 0.101 121.305 121.223 -0.031 0.000 2.083 227 L HA -0.031 4.310 4.340 0.003 0.000 0.209 227 L C 2.460 179.327 176.870 -0.004 0.000 1.083 227 L CA 1.171 56.015 54.840 0.006 0.000 0.752 227 L CB -0.659 41.460 42.059 0.101 0.000 0.899 227 L HN 0.274 nan 8.230 nan 0.000 0.433 228 I N -0.127 120.389 120.570 -0.091 0.000 2.226 228 I HA -0.283 3.889 4.170 0.003 0.000 0.245 228 I C 2.679 178.733 176.117 -0.105 0.000 1.100 228 I CA 1.326 62.528 61.300 -0.165 0.000 1.374 228 I CB -0.331 37.542 38.000 -0.212 0.000 1.057 228 I HN 0.350 nan 8.210 nan 0.000 0.413 229 E N 1.192 121.347 120.200 -0.074 0.000 2.118 229 E HA -0.266 4.085 4.350 0.003 0.000 0.195 229 E C 2.318 178.896 176.600 -0.037 0.000 0.992 229 E CA 1.499 57.868 56.400 -0.051 0.000 0.804 229 E CB -0.028 29.650 29.700 -0.036 0.000 0.741 229 E HN 0.447 nan 8.360 nan 0.000 0.458 230 M N -0.169 119.410 119.600 -0.035 0.000 2.254 230 M HA -0.048 4.433 4.480 0.003 0.000 0.265 230 M C 2.359 178.667 176.300 0.012 0.000 1.066 230 M CA 1.179 56.468 55.300 -0.019 0.000 1.123 230 M CB 0.055 32.634 32.600 -0.036 0.000 1.388 230 M HN 0.188 nan 8.290 nan 0.000 0.425 231 A N -0.181 122.627 122.820 -0.019 0.000 1.929 231 A HA -0.131 4.190 4.320 0.003 0.000 0.216 231 A C 1.823 179.497 177.584 0.149 0.000 1.176 231 A CA 1.320 53.360 52.037 0.005 0.000 0.628 231 A CB -0.243 18.507 19.000 -0.417 0.000 0.816 231 A HN 0.573 nan 8.150 nan 0.000 0.444 232 Q N -1.817 118.011 119.800 0.046 0.000 2.149 232 Q HA 0.446 4.787 4.340 0.003 0.000 0.221 232 Q C 0.321 176.316 176.000 -0.009 0.000 0.807 232 Q CA 0.175 56.006 55.803 0.047 0.000 1.000 232 Q CB 0.572 29.315 28.738 0.009 0.000 1.157 232 Q HN 0.602 nan 8.270 nan 0.000 0.487 233 I N -0.733 119.831 120.570 -0.011 0.000 4.172 233 I HA -0.391 3.781 4.170 0.003 0.000 0.099 233 I C 0.141 176.212 176.117 -0.077 0.000 0.511 233 I CA 1.476 62.753 61.300 -0.039 0.000 1.179 233 I CB -0.786 37.189 38.000 -0.041 0.000 1.046 233 I HN 0.198 nan 8.210 nan 0.000 0.184 234 E N 2.567 122.685 120.200 -0.136 0.000 2.202 234 E HA 0.432 4.784 4.350 0.003 0.000 0.272 234 E C -2.210 174.344 176.600 -0.078 0.000 0.951 234 E CA -1.718 54.575 56.400 -0.178 0.000 0.813 234 E CB 1.326 30.697 29.700 -0.549 0.000 1.151 234 E HN 0.124 nan 8.360 nan 0.000 0.398 235 P HA 0.214 nan 4.420 nan 0.000 0.273 235 P C -2.564 174.764 177.300 0.047 0.000 1.250 235 P CA -1.450 61.656 63.100 0.010 0.000 0.793 235 P CB -0.566 31.157 31.700 0.039 0.000 1.011 236 P HA -0.022 nan 4.420 nan 0.000 0.267 236 P C -0.008 177.167 177.300 -0.207 0.000 1.200 236 P CA 0.855 63.807 63.100 -0.247 0.000 0.772 236 P CB -0.328 31.087 31.700 -0.476 0.000 0.855 237 H N -0.252 118.838 119.070 0.034 0.000 3.080 237 H HA -0.194 4.360 4.556 -0.003 0.000 0.254 237 H C 1.525 176.822 175.328 -0.051 0.000 1.179 237 H CA 1.226 57.254 56.048 -0.033 0.000 1.144 237 H CB -2.428 27.342 29.762 0.012 0.000 1.261 237 H HN 0.802 nan 8.280 nan 0.000 0.333 238 H N 1.633 120.749 119.070 0.078 0.000 2.457 238 H HA -0.084 4.476 4.556 0.007 0.000 0.297 238 H C 1.612 176.972 175.328 0.054 0.000 1.092 238 H CA 1.533 57.614 56.048 0.056 0.000 1.309 238 H CB 0.111 29.889 29.762 0.027 0.000 1.382 238 H HN 0.614 nan 8.280 nan 0.000 0.535 239 E N 2.165 122.085 120.200 -0.468 0.000 2.274 239 E HA -0.026 4.325 4.350 0.003 0.000 0.194 239 E C 0.735 177.293 176.600 -0.070 0.000 0.996 239 E CA 0.025 56.286 56.400 -0.231 0.000 0.840 239 E CB -0.314 29.210 29.700 -0.293 0.000 0.772 239 E HN 0.487 nan 8.360 nan 0.000 0.491 240 L N 2.866 124.065 121.223 -0.040 0.000 2.357 240 L HA 0.187 4.528 4.340 0.003 0.000 0.273 240 L C 0.441 177.317 176.870 0.010 0.000 1.080 240 L CA -0.987 53.846 54.840 -0.011 0.000 0.803 240 L CB 0.717 42.769 42.059 -0.012 0.000 1.174 240 L HN 0.011 nan 8.230 nan 0.000 0.443 241 N N 2.077 120.780 118.700 0.005 0.000 2.415 241 N HA 0.116 4.858 4.740 0.003 0.000 0.248 241 N C -2.196 173.322 175.510 0.012 0.000 1.271 241 N CA -1.183 51.873 53.050 0.011 0.000 0.913 241 N CB 0.195 38.685 38.487 0.005 0.000 1.129 241 N HN 0.220 nan 8.380 nan 0.000 0.444 242 P HA -0.263 nan 4.420 nan 0.000 0.217 242 P C 1.574 178.879 177.300 0.008 0.000 1.151 242 P CA 2.856 65.969 63.100 0.022 0.000 0.849 242 P CB -0.145 31.568 31.700 0.022 0.000 0.787 243 M N -1.405 118.194 119.600 -0.002 0.000 2.236 243 M HA 0.042 4.524 4.480 0.003 0.000 0.266 243 M C 2.376 178.662 176.300 -0.023 0.000 1.070 243 M CA 2.071 57.365 55.300 -0.011 0.000 1.137 243 M CB -1.877 30.717 32.600 -0.012 0.000 1.378 243 M HN -0.234 nan 8.290 nan 0.000 0.426 244 R N 0.446 120.931 120.500 -0.025 0.000 2.115 244 R HA 0.007 4.349 4.340 0.003 0.000 0.230 244 R C 1.881 178.141 176.300 -0.066 0.000 1.111 244 R CA 1.673 57.747 56.100 -0.043 0.000 0.976 244 R CB -1.157 29.120 30.300 -0.038 0.000 0.870 244 R HN 0.441 nan 8.270 nan 0.000 0.445 245 V N 0.789 120.678 119.914 -0.042 0.000 2.332 245 V HA -0.260 3.862 4.120 0.003 0.000 0.248 245 V C 2.225 178.285 176.094 -0.057 0.000 1.055 245 V CA 1.867 64.141 62.300 -0.044 0.000 1.038 245 V CB -0.466 31.380 31.823 0.037 0.000 0.651 245 V HN 0.283 nan 8.190 nan 0.000 0.450 246 L N -0.684 120.517 121.223 -0.036 0.000 2.017 246 L HA -0.205 4.137 4.340 0.003 0.000 0.208 246 L C 2.701 179.530 176.870 -0.068 0.000 1.073 246 L CA 1.390 56.205 54.840 -0.042 0.000 0.745 246 L CB -0.892 41.147 42.059 -0.033 0.000 0.894 246 L HN 0.346 nan 8.230 nan 0.000 0.432 247 L N 0.065 121.245 121.223 -0.072 0.000 2.079 247 L HA -0.216 4.126 4.340 0.003 0.000 0.210 247 L C 2.779 179.585 176.870 -0.107 0.000 1.081 247 L CA 2.145 56.938 54.840 -0.079 0.000 0.752 247 L CB -0.764 41.254 42.059 -0.068 0.000 0.896 247 L HN 0.375 nan 8.230 nan 0.000 0.433 248 K N -0.157 120.147 120.400 -0.160 0.000 2.057 248 K HA -0.078 4.244 4.320 0.003 0.000 0.206 248 K C 1.840 178.316 176.600 -0.206 0.000 1.050 248 K CA 2.125 58.253 56.287 -0.264 0.000 0.935 248 K CB -0.532 31.651 32.500 -0.528 0.000 0.715 248 K HN 0.603 nan 8.250 nan 0.000 0.439 249 I N 0.252 120.745 120.570 -0.130 0.000 2.179 249 I HA -0.273 3.899 4.170 0.003 0.000 0.242 249 I C 2.280 178.357 176.117 -0.067 0.000 1.088 249 I CA 1.272 62.565 61.300 -0.011 0.000 1.357 249 I CB -0.455 37.553 38.000 0.013 0.000 1.051 249 I HN 0.222 nan 8.210 nan 0.000 0.409 250 A N 0.526 123.287 122.820 -0.098 0.000 1.908 250 A HA -0.200 4.121 4.320 0.003 0.000 0.218 250 A C 2.463 180.001 177.584 -0.075 0.000 1.181 250 A CA 2.070 54.044 52.037 -0.106 0.000 0.627 250 A CB -0.428 18.516 19.000 -0.094 0.000 0.818 250 A HN 0.289 nan 8.150 nan 0.000 0.445 251 K N -0.276 120.088 120.400 -0.061 0.000 2.308 251 K HA 0.221 4.543 4.320 0.003 0.000 0.197 251 K C 0.901 177.490 176.600 -0.018 0.000 1.049 251 K CA 0.514 56.776 56.287 -0.042 0.000 0.991 251 K CB 0.152 32.624 32.500 -0.046 0.000 0.836 251 K HN 0.560 nan 8.250 nan 0.000 0.500 252 S N 1.855 117.553 115.700 -0.005 0.000 2.592 252 S HA 0.211 4.682 4.470 0.003 0.000 0.271 252 S C -0.135 174.513 174.600 0.081 0.000 1.326 252 S CA -0.640 57.585 58.200 0.041 0.000 1.024 252 S CB 0.466 63.711 63.200 0.074 0.000 0.921 252 S HN 0.330 nan 8.310 nan 0.000 0.527 253 D N 2.369 122.817 120.400 0.080 0.000 2.378 253 D HA 0.179 4.821 4.640 0.003 0.000 0.238 253 D C -2.169 174.221 176.300 0.151 0.000 1.180 253 D CA -0.908 53.148 54.000 0.093 0.000 0.895 253 D CB -0.161 40.674 40.800 0.059 0.000 1.192 253 D HN 0.192 nan 8.370 nan 0.000 0.438 254 P HA 0.117 nan 4.420 nan 0.000 0.267 254 P C -2.403 174.924 177.300 0.045 0.000 1.200 254 P CA -0.691 62.524 63.100 0.192 0.000 0.772 254 P CB -0.322 31.443 31.700 0.109 0.000 0.855 255 P HA 0.134 nan 4.420 nan 0.000 0.269 255 P C -0.348 176.850 177.300 -0.170 0.000 1.209 255 P CA 0.065 63.101 63.100 -0.107 0.000 0.776 255 P CB 0.302 31.895 31.700 -0.178 0.000 0.876 256 T N -0.670 113.793 114.554 -0.153 0.000 2.926 256 T HA 0.585 4.937 4.350 0.003 0.000 0.289 256 T C 0.040 174.619 174.700 -0.202 0.000 1.054 256 T CA -1.063 60.925 62.100 -0.186 0.000 1.015 256 T CB 0.518 69.310 68.868 -0.127 0.000 1.167 256 T HN 0.091 nan 8.240 nan 0.000 0.526 257 L N 1.910 122.974 121.223 -0.264 0.000 2.453 257 L HA 0.164 4.506 4.340 0.003 0.000 0.272 257 L C 1.677 178.509 176.870 -0.064 0.000 1.182 257 L CA -0.515 54.180 54.840 -0.242 0.000 0.858 257 L CB 0.313 42.131 42.059 -0.401 0.000 1.120 257 L HN 0.631 nan 8.230 nan 0.000 0.474 258 L N 2.450 123.672 121.223 -0.001 0.000 2.046 258 L HA -0.094 4.247 4.340 0.003 0.000 0.208 258 L C 1.102 178.016 176.870 0.073 0.000 1.077 258 L CA 1.810 56.673 54.840 0.039 0.000 0.747 258 L CB -0.012 42.082 42.059 0.058 0.000 0.896 258 L HN 0.698 nan 8.230 nan 0.000 0.432 259 T N 0.912 115.556 114.554 0.151 0.000 3.331 259 T HA 0.264 4.615 4.350 0.003 0.000 0.381 259 T C -1.936 172.865 174.700 0.169 0.000 1.656 259 T CA -1.023 61.148 62.100 0.118 0.000 1.453 259 T CB 0.761 69.671 68.868 0.069 0.000 1.066 259 T HN 0.106 nan 8.240 nan 0.000 0.655 260 P HA -0.197 nan 4.420 nan 0.000 0.217 260 P C 1.800 179.177 177.300 0.127 0.000 1.148 260 P CA 1.200 64.395 63.100 0.159 0.000 0.834 260 P CB 0.017 31.751 31.700 0.057 0.000 0.783 261 S N -0.529 115.193 115.700 0.036 0.000 2.474 261 S HA -0.074 4.398 4.470 0.003 0.000 0.235 261 S C 1.727 176.270 174.600 -0.094 0.000 0.997 261 S CA 0.738 58.931 58.200 -0.012 0.000 0.949 261 S CB -0.846 62.341 63.200 -0.022 0.000 0.766 261 S HN 0.224 nan 8.310 nan 0.000 0.517 262 K N -0.205 120.051 120.400 -0.241 0.000 2.365 262 K HA 0.085 4.407 4.320 0.003 0.000 0.199 262 K C -0.365 175.871 176.600 -0.607 0.000 1.045 262 K CA 0.487 56.428 56.287 -0.576 0.000 0.962 262 K CB 0.044 31.910 32.500 -1.057 0.000 0.759 262 K HN 0.523 nan 8.250 nan 0.000 0.469 263 W N 0.676 122.012 121.300 0.059 0.000 2.781 263 W HA 0.236 4.896 4.660 -0.001 0.000 0.345 263 W C 0.152 176.739 176.519 0.113 0.000 1.085 263 W CA -1.218 56.205 57.345 0.131 0.000 1.198 263 W CB 0.958 30.482 29.460 0.107 0.000 1.423 263 W HN -0.221 nan 8.180 nan 0.000 0.532 264 S N -0.156 115.808 115.700 0.441 0.000 2.579 264 S HA 0.084 4.555 4.470 0.003 0.000 0.275 264 S C 0.626 175.371 174.600 0.241 0.000 1.345 264 S CA -0.664 57.710 58.200 0.290 0.000 1.031 264 S CB 1.165 64.548 63.200 0.305 0.000 0.892 264 S HN 0.429 nan 8.310 nan 0.000 0.529 265 V N 2.120 122.135 119.914 0.169 0.000 2.392 265 V HA -0.181 3.940 4.120 0.003 0.000 0.249 265 V C 2.587 178.781 176.094 0.167 0.000 1.059 265 V CA 2.402 64.781 62.300 0.131 0.000 1.051 265 V CB -1.341 30.543 31.823 0.102 0.000 0.658 265 V HN 0.890 nan 8.190 nan 0.000 0.455 266 E N -0.421 119.918 120.200 0.232 0.000 2.085 266 E HA -0.207 4.144 4.350 0.003 0.000 0.194 266 E C 1.947 178.710 176.600 0.271 0.000 0.994 266 E CA 1.379 57.984 56.400 0.342 0.000 0.801 266 E CB -0.383 29.564 29.700 0.412 0.000 0.743 266 E HN 0.553 nan 8.360 nan 0.000 0.453 267 F N 1.474 121.326 119.950 -0.163 0.000 2.113 267 F HA -0.071 4.460 4.527 0.007 0.000 0.297 267 F C 1.838 177.388 175.800 -0.417 0.000 1.103 267 F CA 1.440 58.964 58.000 -0.793 0.000 1.248 267 F CB -0.297 38.380 39.000 -0.538 0.000 0.999 267 F HN -0.122 nan 8.300 nan 0.000 0.475 268 R N -0.128 120.285 120.500 -0.145 0.000 2.092 268 R HA -0.162 4.179 4.340 0.003 0.000 0.231 268 R C 1.928 178.163 176.300 -0.109 0.000 1.119 268 R CA 1.588 57.558 56.100 -0.217 0.000 0.970 268 R CB -0.662 29.569 30.300 -0.114 0.000 0.864 268 R HN 0.292 nan 8.270 nan 0.000 0.440 269 D N 0.119 120.529 120.400 0.017 0.000 2.117 269 D HA -0.178 4.464 4.640 0.003 0.000 0.198 269 D C 1.569 177.857 176.300 -0.021 0.000 0.982 269 D CA 0.845 54.890 54.000 0.074 0.000 0.828 269 D CB -0.028 40.913 40.800 0.236 0.000 0.967 269 D HN 0.101 nan 8.370 nan 0.000 0.464 270 F N 0.682 120.459 119.950 -0.289 0.000 2.095 270 F HA -0.154 4.374 4.527 0.002 0.000 0.298 270 F C 1.939 177.537 175.800 -0.338 0.000 1.104 270 F CA 1.385 59.038 58.000 -0.579 0.000 1.232 270 F CB -0.185 38.472 39.000 -0.572 0.000 0.987 270 F HN -0.006 nan 8.300 nan 0.000 0.475 271 L N 0.212 121.386 121.223 -0.081 0.000 2.046 271 L HA -0.262 4.080 4.340 0.003 0.000 0.208 271 L C 2.548 179.273 176.870 -0.242 0.000 1.077 271 L CA 1.786 56.513 54.840 -0.187 0.000 0.747 271 L CB -0.785 41.089 42.059 -0.307 0.000 0.896 271 L HN 0.144 nan 8.230 nan 0.000 0.432 272 K N 0.969 121.253 120.400 -0.193 0.000 2.063 272 K HA -0.216 4.106 4.320 0.003 0.000 0.208 272 K C 2.016 178.535 176.600 -0.136 0.000 1.048 272 K CA 1.927 58.130 56.287 -0.139 0.000 0.928 272 K CB -0.113 32.338 32.500 -0.082 0.000 0.713 272 K HN 0.494 nan 8.250 nan 0.000 0.442 273 I N -3.342 117.117 120.570 -0.185 0.000 2.852 273 I HA 0.126 4.298 4.170 0.003 0.000 0.264 273 I C 2.109 178.103 176.117 -0.205 0.000 1.179 273 I CA 0.757 61.958 61.300 -0.165 0.000 1.480 273 I CB -0.156 37.758 38.000 -0.144 0.000 1.111 273 I HN -0.033 nan 8.210 nan 0.000 0.441 274 A N 2.271 124.889 122.820 -0.336 0.000 1.929 274 A HA 0.192 4.514 4.320 0.003 0.000 0.216 274 A C 1.842 179.322 177.584 -0.174 0.000 1.176 274 A CA 0.755 52.618 52.037 -0.289 0.000 0.628 274 A CB -0.715 18.045 19.000 -0.399 0.000 0.816 274 A HN 0.470 nan 8.150 nan 0.000 0.444 275 L N 1.449 122.510 121.223 -0.270 0.000 2.727 275 L HA 0.153 4.494 4.340 0.003 0.000 0.237 275 L C -0.454 176.442 176.870 0.043 0.000 1.370 275 L CA -0.433 54.163 54.840 -0.407 0.000 1.248 275 L CB -0.396 41.248 42.059 -0.692 0.000 1.556 275 L HN 0.202 nan 8.230 nan 0.000 0.420 276 D N 1.007 121.524 120.400 0.195 0.000 2.280 276 D HA 0.069 4.710 4.640 0.003 0.000 0.243 276 D C 0.912 177.409 176.300 0.328 0.000 1.129 276 D CA -0.145 53.976 54.000 0.202 0.000 0.848 276 D CB 1.338 42.196 40.800 0.098 0.000 1.107 276 D HN 0.171 nan 8.370 nan 0.000 0.471 277 K N 2.216 122.765 120.400 0.248 0.000 2.283 277 K HA -0.113 4.209 4.320 0.003 0.000 0.202 277 K C 0.658 177.244 176.600 -0.023 0.000 1.048 277 K CA 0.339 56.662 56.287 0.060 0.000 0.948 277 K CB 0.078 32.589 32.500 0.018 0.000 0.742 277 K HN 0.246 nan 8.250 nan 0.000 0.458 278 N N 1.371 120.085 118.700 0.022 0.000 2.437 278 N HA 0.046 4.788 4.740 0.003 0.000 0.243 278 N C -1.976 173.547 175.510 0.022 0.000 1.041 278 N CA -2.248 50.803 53.050 0.001 0.000 0.940 278 N CB 1.268 39.761 38.487 0.009 0.000 1.133 278 N HN -0.142 nan 8.380 nan 0.000 0.506 279 P HA -0.096 nan 4.420 nan 0.000 0.220 279 P C 0.980 178.334 177.300 0.090 0.000 1.148 279 P CA 1.231 64.355 63.100 0.039 0.000 0.803 279 P CB 0.220 31.938 31.700 0.029 0.000 0.782 280 E N 0.656 120.933 120.200 0.129 0.000 2.077 280 E HA -0.184 4.167 4.350 0.003 0.000 0.193 280 E C 1.821 178.456 176.600 0.059 0.000 0.989 280 E CA 2.254 58.753 56.400 0.166 0.000 0.800 280 E CB -1.993 27.801 29.700 0.156 0.000 0.746 280 E HN 0.505 nan 8.360 nan 0.000 0.452 281 T N -2.875 111.705 114.554 0.043 0.000 3.086 281 T HA 0.225 4.576 4.350 0.003 0.000 0.250 281 T C 1.085 175.799 174.700 0.023 0.000 1.074 281 T CA -0.015 62.102 62.100 0.028 0.000 0.988 281 T CB -0.039 68.844 68.868 0.026 0.000 0.988 281 T HN 0.287 nan 8.240 nan 0.000 0.530 282 R N 3.106 123.623 120.500 0.028 0.000 2.489 282 R HA 0.262 4.603 4.340 0.003 0.000 0.287 282 R C -2.388 173.925 176.300 0.022 0.000 1.053 282 R CA -1.652 54.466 56.100 0.030 0.000 1.036 282 R CB 0.399 30.734 30.300 0.059 0.000 0.966 282 R HN 0.200 nan 8.270 nan 0.000 0.432 283 P HA 0.017 nan 4.420 nan 0.000 0.274 283 P C -0.710 176.650 177.300 0.100 0.000 1.237 283 P CA -0.334 62.787 63.100 0.036 0.000 0.793 283 P CB 1.080 32.776 31.700 -0.006 0.000 0.977 284 S N 0.243 116.036 115.700 0.154 0.000 2.655 284 S HA 0.384 4.856 4.470 0.003 0.000 0.265 284 S C 1.539 176.247 174.600 0.180 0.000 1.240 284 S CA 0.030 58.381 58.200 0.253 0.000 0.986 284 S CB 0.277 63.612 63.200 0.227 0.000 0.985 284 S HN 0.517 nan 8.310 nan 0.000 0.562 285 A N 1.363 124.308 122.820 0.209 0.000 1.902 285 A HA 0.146 4.468 4.320 0.003 0.000 0.217 285 A C 2.438 180.097 177.584 0.124 0.000 1.181 285 A CA 1.890 54.024 52.037 0.163 0.000 0.623 285 A CB -1.789 17.292 19.000 0.135 0.000 0.818 285 A HN 1.388 nan 8.150 nan 0.000 0.443 286 A N -0.656 122.220 122.820 0.094 0.000 1.883 286 A HA -0.269 4.053 4.320 0.003 0.000 0.217 286 A C 2.131 179.768 177.584 0.090 0.000 1.186 286 A CA 1.874 53.958 52.037 0.077 0.000 0.624 286 A CB -0.645 18.383 19.000 0.047 0.000 0.822 286 A HN 0.661 nan 8.150 nan 0.000 0.444 287 Q N -0.652 119.202 119.800 0.091 0.000 2.084 287 Q HA -0.047 4.295 4.340 0.003 0.000 0.202 287 Q C 2.020 178.092 176.000 0.119 0.000 0.978 287 Q CA 1.380 57.237 55.803 0.090 0.000 0.844 287 Q CB -0.279 28.504 28.738 0.075 0.000 0.898 287 Q HN 0.678 nan 8.270 nan 0.000 0.426 288 L N 0.231 121.530 121.223 0.126 0.000 2.291 288 L HA -0.131 4.210 4.340 0.003 0.000 0.214 288 L C 2.015 179.063 176.870 0.297 0.000 1.120 288 L CA 0.466 55.416 54.840 0.184 0.000 0.799 288 L CB -0.167 41.966 42.059 0.123 0.000 0.925 288 L HN 0.268 nan 8.230 nan 0.000 0.446 289 L N -0.434 120.912 121.223 0.206 0.000 2.353 289 L HA -0.176 4.166 4.340 0.003 0.000 0.220 289 L C 1.851 178.816 176.870 0.158 0.000 1.133 289 L CA 1.032 55.975 54.840 0.171 0.000 0.798 289 L CB -0.219 41.913 42.059 0.121 0.000 0.922 289 L HN 0.315 nan 8.230 nan 0.000 0.445 290 E N -1.960 118.337 120.200 0.161 0.000 2.479 290 E HA -0.014 4.338 4.350 0.003 0.000 0.193 290 E C 0.430 177.128 176.600 0.163 0.000 1.049 290 E CA -0.207 56.271 56.400 0.130 0.000 0.870 290 E CB 0.185 29.941 29.700 0.092 0.000 0.944 290 E HN 0.345 nan 8.360 nan 0.000 0.492 291 H N 1.978 121.152 119.070 0.174 0.000 2.683 291 H HA 0.040 4.598 4.556 0.003 0.000 0.339 291 H C -1.633 173.825 175.328 0.217 0.000 1.081 291 H CA -1.704 54.479 56.048 0.226 0.000 1.432 291 H CB 1.408 31.398 29.762 0.381 0.000 1.462 291 H HN -0.085 nan 8.280 nan 0.000 0.557 292 P HA -0.155 nan 4.420 nan 0.000 0.231 292 P C 1.331 178.772 177.300 0.234 0.000 1.158 292 P CA 0.578 63.708 63.100 0.049 0.000 0.763 292 P CB -0.218 31.452 31.700 -0.050 0.000 0.805 293 F N 1.887 122.051 119.950 0.357 0.000 2.293 293 F HA -0.109 4.421 4.527 0.005 0.000 0.300 293 F C 1.725 177.521 175.800 -0.007 0.000 1.086 293 F CA 1.302 59.410 58.000 0.180 0.000 1.375 293 F CB -0.157 38.941 39.000 0.164 0.000 1.045 293 F HN -0.137 nan 8.300 nan 0.000 0.516 294 V N -3.389 116.515 119.914 -0.017 0.000 3.497 294 V HA 0.158 4.280 4.120 0.003 0.000 0.272 294 V C 1.934 178.002 176.094 -0.043 0.000 1.474 294 V CA 0.690 62.893 62.300 -0.162 0.000 1.025 294 V CB -0.431 31.313 31.823 -0.132 0.000 0.820 294 V HN 0.248 nan 8.190 nan 0.000 0.437 295 S N 1.039 116.763 115.700 0.040 0.000 2.442 295 S HA -0.072 4.400 4.470 0.003 0.000 0.236 295 S C 1.644 176.247 174.600 0.004 0.000 1.007 295 S CA 1.645 59.868 58.200 0.038 0.000 0.965 295 S CB -0.493 62.741 63.200 0.056 0.000 0.773 295 S HN 0.576 nan 8.310 nan 0.000 0.504 296 S N 0.766 116.454 115.700 -0.020 0.000 2.554 296 S HA 0.421 4.893 4.470 0.003 0.000 0.226 296 S C 0.122 174.691 174.600 -0.052 0.000 0.980 296 S CA -0.482 57.702 58.200 -0.028 0.000 0.939 296 S CB -0.017 63.169 63.200 -0.022 0.000 0.832 296 S HN 0.391 nan 8.310 nan 0.000 0.486 297 I N 3.760 124.283 120.570 -0.079 0.000 2.347 297 I HA 0.136 4.308 4.170 0.003 0.000 0.294 297 I C 1.271 177.350 176.117 -0.064 0.000 1.090 297 I CA 0.435 61.674 61.300 -0.103 0.000 1.314 297 I CB 0.141 38.038 38.000 -0.172 0.000 1.423 297 I HN 0.183 nan 8.210 nan 0.000 0.503 298 T N 0.569 115.093 114.554 -0.050 0.000 3.043 298 T HA 0.161 4.512 4.350 0.003 0.000 0.272 298 T C 0.509 175.193 174.700 -0.027 0.000 0.990 298 T CA -0.356 61.728 62.100 -0.028 0.000 0.897 298 T CB 0.286 69.143 68.868 -0.019 0.000 1.111 298 T HN 0.425 nan 8.240 nan 0.000 0.529 299 S N 1.890 117.565 115.700 -0.043 0.000 2.536 299 S HA 0.469 4.940 4.470 0.003 0.000 0.287 299 S C 0.156 174.723 174.600 -0.056 0.000 1.101 299 S CA -0.646 57.531 58.200 -0.039 0.000 0.950 299 S CB 1.292 64.471 63.200 -0.036 0.000 1.056 299 S HN 0.298 nan 8.310 nan 0.000 0.481 300 N N 3.649 122.322 118.700 -0.045 0.000 2.322 300 N HA 0.029 4.771 4.740 0.003 0.000 0.194 300 N C 1.053 176.531 175.510 -0.054 0.000 1.126 300 N CA -0.031 52.983 53.050 -0.059 0.000 0.845 300 N CB -0.111 38.350 38.487 -0.043 0.000 0.976 300 N HN 0.733 nan 8.380 nan 0.000 0.475 301 K N 0.777 121.150 120.400 -0.045 0.000 2.074 301 K HA -0.129 4.193 4.320 0.003 0.000 0.209 301 K C 1.769 178.344 176.600 -0.041 0.000 1.048 301 K CA 1.595 57.860 56.287 -0.037 0.000 0.926 301 K CB -0.316 32.165 32.500 -0.032 0.000 0.713 301 K HN 0.206 nan 8.250 nan 0.000 0.444 302 A N 1.037 123.825 122.820 -0.053 0.000 1.940 302 A HA -0.132 4.190 4.320 0.003 0.000 0.219 302 A C 2.119 179.671 177.584 -0.052 0.000 1.176 302 A CA 1.347 53.353 52.037 -0.053 0.000 0.631 302 A CB -0.481 18.480 19.000 -0.066 0.000 0.814 302 A HN 0.385 nan 8.150 nan 0.000 0.446 303 L N -1.574 119.611 121.223 -0.064 0.000 2.131 303 L HA -0.056 4.286 4.340 0.003 0.000 0.206 303 L C 2.787 179.630 176.870 -0.045 0.000 1.087 303 L CA 0.996 55.799 54.840 -0.063 0.000 0.767 303 L CB -0.373 41.636 42.059 -0.084 0.000 0.917 303 L HN 0.460 nan 8.230 nan 0.000 0.441 304 R N 0.524 121.001 120.500 -0.039 0.000 2.081 304 R HA -0.201 4.140 4.340 0.003 0.000 0.235 304 R C 1.973 178.260 176.300 -0.022 0.000 1.131 304 R CA 1.655 57.739 56.100 -0.027 0.000 0.960 304 R CB -0.031 30.256 30.300 -0.021 0.000 0.856 304 R HN 0.425 nan 8.270 nan 0.000 0.436 305 E N 0.396 120.581 120.200 -0.024 0.000 2.077 305 E HA -0.229 4.122 4.350 0.003 0.000 0.193 305 E C 1.991 178.580 176.600 -0.017 0.000 0.989 305 E CA 1.268 57.657 56.400 -0.019 0.000 0.800 305 E CB -0.178 29.510 29.700 -0.020 0.000 0.746 305 E HN 0.179 nan 8.360 nan 0.000 0.452 306 L N 0.785 121.994 121.223 -0.022 0.000 2.012 306 L HA -0.190 4.151 4.340 0.003 0.000 0.210 306 L C 2.229 179.088 176.870 -0.018 0.000 1.073 306 L CA 1.512 56.340 54.840 -0.020 0.000 0.748 306 L CB -0.363 41.680 42.059 -0.027 0.000 0.891 306 L HN -0.040 nan 8.230 nan 0.000 0.431 307 V N 0.036 119.937 119.914 -0.022 0.000 2.343 307 V HA -0.269 3.852 4.120 0.003 0.000 0.247 307 V C 2.808 178.895 176.094 -0.011 0.000 1.051 307 V CA 1.549 63.837 62.300 -0.020 0.000 1.036 307 V CB -1.499 30.309 31.823 -0.025 0.000 0.654 307 V HN 0.617 nan 8.190 nan 0.000 0.451 308 A N -0.062 122.752 122.820 -0.009 0.000 1.908 308 A HA -0.280 4.041 4.320 0.003 0.000 0.218 308 A C 2.178 179.761 177.584 -0.002 0.000 1.181 308 A CA 2.119 54.154 52.037 -0.004 0.000 0.627 308 A CB -0.514 18.484 19.000 -0.004 0.000 0.818 308 A HN 0.633 nan 8.150 nan 0.000 0.445 309 E N -0.318 119.879 120.200 -0.004 0.000 2.077 309 E HA -0.089 4.263 4.350 0.003 0.000 0.193 309 E C 2.337 178.937 176.600 -0.000 0.000 0.989 309 E CA 0.977 57.376 56.400 -0.002 0.000 0.800 309 E CB -0.312 29.386 29.700 -0.004 0.000 0.746 309 E HN 0.625 nan 8.360 nan 0.000 0.452 310 A N 1.798 124.616 122.820 -0.002 0.000 1.877 310 A HA -0.226 4.096 4.320 0.003 0.000 0.216 310 A C 1.990 179.577 177.584 0.005 0.000 1.186 310 A CA 1.317 53.354 52.037 0.000 0.000 0.620 310 A CB -0.292 18.706 19.000 -0.004 0.000 0.822 310 A HN 0.000 nan 8.150 nan 0.000 0.443 311 K N -0.383 120.020 120.400 0.006 0.000 2.020 311 K HA -0.196 4.125 4.320 0.003 0.000 0.212 311 K C 2.340 178.948 176.600 0.013 0.000 1.050 311 K CA 1.488 57.782 56.287 0.012 0.000 0.929 311 K CB -0.582 31.925 32.500 0.012 0.000 0.714 311 K HN 0.462 nan 8.250 nan 0.000 0.443 312 A N 1.326 124.151 122.820 0.010 0.000 1.933 312 A HA -0.221 4.100 4.320 0.003 0.000 0.218 312 A C 2.106 179.696 177.584 0.009 0.000 1.175 312 A CA 1.988 54.030 52.037 0.009 0.000 0.628 312 A CB -0.428 18.576 19.000 0.006 0.000 0.814 312 A HN 0.380 nan 8.150 nan 0.000 0.444 313 E N 0.002 120.207 120.200 0.008 0.000 2.051 313 E HA -0.122 4.229 4.350 0.003 0.000 0.192 313 E C 1.747 178.354 176.600 0.011 0.000 0.991 313 E CA 1.599 58.004 56.400 0.008 0.000 0.799 313 E CB -0.454 29.250 29.700 0.007 0.000 0.748 313 E HN 0.227 nan 8.360 nan 0.000 0.449 314 V N 0.773 120.696 119.914 0.014 0.000 2.469 314 V HA -0.241 3.880 4.120 0.003 0.000 0.251 314 V C 2.453 178.558 176.094 0.019 0.000 1.064 314 V CA 1.990 64.301 62.300 0.018 0.000 1.066 314 V CB -0.486 31.351 31.823 0.023 0.000 0.667 314 V HN 0.420 nan 8.190 nan 0.000 0.461 315 M N -0.561 119.050 119.600 0.018 0.000 2.476 315 M HA -0.036 4.446 4.480 0.003 0.000 0.262 315 M C 0.694 177.003 176.300 0.015 0.000 1.079 315 M CA 0.856 56.166 55.300 0.018 0.000 1.104 315 M CB -0.021 32.589 32.600 0.017 0.000 1.409 315 M HN 0.362 nan 8.290 nan 0.000 0.467 316 E N 2.217 122.425 120.200 0.013 0.000 2.493 316 E HA -0.041 4.311 4.350 0.003 0.000 0.255 316 E C -0.229 176.377 176.600 0.011 0.000 0.999 316 E CA 0.529 56.935 56.400 0.011 0.000 0.934 316 E CB 0.404 30.109 29.700 0.009 0.000 0.940 316 E HN 0.344 nan 8.360 nan 0.000 0.473 317 E N 0.000 120.206 120.200 0.011 0.000 2.725 317 E HA 0.000 4.352 4.350 0.003 0.000 0.291 317 E CA 0.000 56.406 56.400 0.010 0.000 0.976 317 E CB 0.000 29.707 29.700 0.012 0.000 0.812 317 E HN 0.000 nan 8.360 nan 0.000 0.440